2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide

C35H35ClN13O3+ — CID 153329011

IUPAC2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide
SMILESCC(C[n+]1cc2cc(Nc3n[nH]c(C4=CC=C(O)CC4)n3)ccc2[nH]1)NC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)CC1Cl
InChIInChI=1S/C35H34ClN13O3/c1-19(16-49-17-23-13-25(6-10-29(23)48-49)40-34-41-32(44-46-34)20-2-7-26(50)8-3-20)38-31(51)18-52-30-11-4-21(14-27(30)36)33-42-35(47-45-33)39-24-5-9-28-22(12-24)15-37-43-28/h2,4-7,9-13,15,17,19,27H,3,8,14,16,18H2,1H3,(H7,37,38,39,40,41,42,43,44,45,46,47,50,51)/p+1
InChIKeyNPCOBERCBFPJBZ-UHFFFAOYSA-O
MW721.21 g/mol
LogP5.17
Rot. Bonds12

About 2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide

2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide (PubChem CID 153329011) has the molecular formula C35H35ClN13O3+ and a molecular weight of 721.21 g/mol. Its IUPAC name is 2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide
PubChem CID153329011
Molecular FormulaC35H35ClN13O3+
Molecular Weight721.21 g/mol
Exact Mass720.27
IUPAC Name2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide
SMILESCC(C[n+]1cc2cc(Nc3n[nH]c(C4=CC=C(O)CC4)n3)ccc2[nH]1)NC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)CC1Cl
InChIInChI=1S/C35H34ClN13O3/c1-19(16-49-17-23-13-25(6-10-29(23)48-49)40-34-41-32(44-46-34)20-2-7-26(50)8-3-20)38-31(51)18-52-30-11-4-21(14-27(30)36)33-42-35(47-45-33)39-24-5-9-28-22(12-24)15-37-43-28/h2,4-7,9-13,15,17,19,27H,3,8,14,16,18H2,1H3,(H7,37,38,39,40,41,42,43,44,45,46,47,50,51)/p+1
InChIKeyNPCOBERCBFPJBZ-UHFFFAOYSA-O
XLogP5.17
TPSA214.11 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.21
LogP ≤ 55.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide with MolForge

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Related Compounds

2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide
CID 139365715
[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]methyl N-propan-2-ylcarbamate
CID 139365724
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365624
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365719
2-[[4-[3-[[7-[[5-[[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]methyl]-1H-indazol-5-yl]amino]-1H-1,2,4-triazol-5-yl]phenyl]methylamino]-N-propan-2-ylacetamide
CID 139365886
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide
CID 153329044
2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide
CID 153329098
3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide
CID 139365631
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 11950170
2-[3-[4-(1H-indazol-5-ylamino)-6-methylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 118334773
disodium;2-(1H-indazol-5-ylamino)-4-oxidopyrimidine-5-carboxylate
CID 140677690
N-(1H-indazol-5-yl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55774547

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide?
The IUPAC name of 2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide (CID 153329011) is 2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide.
What is the SMILES notation for 2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide?
The canonical SMILES for 2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide is CC(C[n+]1cc2cc(Nc3n[nH]c(C4=CC=C(O)CC4)n3)ccc2[nH]1)NC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)CC1Cl.
What is the InChIKey of 2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide?
The InChIKey is NPCOBERCBFPJBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34ClN13O3/c1-19(16-49-17-23-13-25(6-10-29(23)48-49)40-34-41-32(44-46-34)20-2-7-26(50)8-3-20)38-31(51)18-52-30-11-4-21(14-27(30)36)33-42-35(47-45-33)39-24-5-9-28-22(12-24)15-37-43-28/h2,4-7,9-13,15,17,19,27H,3,8,14,16,18H2,1H3,(H7,37,38,39,40,41,42,43,44,45,46,47,50,51)/p+1.
What are the key properties of 2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide?
2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide has a molecular weight of 721.21 g/mol, XLogP of 5.17, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]oxy-N-[1-[5-[[5-(4-hydroxycyclohexa-1,3-dien-1-yl)-1H-1,2,4-triazol-3-yl]amino]-1H-indazol-2-ium-2-yl]propan-2-yl]acetamide is sourced from PubChem (CID 153329011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).