2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide

C19H21N7O3 — CID 139365715

IUPAC2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide
SMILESCNC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)CC1OC
InChIInChI=1S/C19H21N7O3/c1-20-17(27)10-29-15-6-3-11(8-16(15)28-2)18-23-19(26-25-18)22-13-4-5-14-12(7-13)9-21-24-14/h3-7,9,16H,8,10H2,1-2H3,(H,20,27)(H,21,24)(H2,22,23,25,26)
InChIKeyTZRUPKXDHPZFHP-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.87
Rot. Bonds7

About 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide

2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide (PubChem CID 139365715) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide
PubChem CID139365715
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Name2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide
SMILESCNC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)CC1OC
InChIInChI=1S/C19H21N7O3/c1-20-17(27)10-29-15-6-3-11(8-16(15)28-2)18-23-19(26-25-18)22-13-4-5-14-12(7-13)9-21-24-14/h3-7,9,16H,8,10H2,1-2H3,(H,20,27)(H,21,24)(H2,22,23,25,26)
InChIKeyTZRUPKXDHPZFHP-UHFFFAOYSA-N
XLogP1.87
TPSA129.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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
[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]-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365719
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylacetamide
CID 153329044
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365624
3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-pyrrolidin-3-ylpropanamide
CID 139365631
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
1-[4-(1H-indazol-5-ylamino)-6-methoxy-1,3,5-triazin-2-yl]-N-methylpiperidine-4-carboxamide
CID 10110436
anisole;N-(1H-indazol-5-yl)-2-(methylamino)acetamide
CID 142520969
1-(cyclopropylmethyl)-3-(1H-indazol-5-yl)urea
CID 166196110
2-hydroxyethyl N-(1H-indazol-5-yl)carbamate
CID 79346712
disodium;2-(1H-indazol-5-ylamino)-4-oxidopyrimidine-5-carboxylate
CID 140677690

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide?
The IUPAC name of 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) is 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide is CNC(=O)COC1=CC=C(c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)CC1OC.
What is the InChIKey of 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide?
The InChIKey is TZRUPKXDHPZFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c1-20-17(27)10-29-15-6-3-11(8-16(15)28-2)18-23-19(26-25-18)22-13-4-5-14-12(7-13)9-21-24-14/h3-7,9,16H,8,10H2,1-2H3,(H,20,27)(H,21,24)(H2,22,23,25,26).
What are the key properties of 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide?
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide has a molecular weight of 395.42 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-6-methoxycyclohexa-1,3-dien-1-yl]oxy-N-methylacetamide is sourced from PubChem (CID 139365715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).