(3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine

C18H20N6 — CID 142958037

IUPAC(3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine
SMILESC=C(/C=C(\C/C=C\C)NC)c1n[nH]c2ccc(-c3ncn[nH]3)cc12
InChIInChI=1S/C18H20N6/c1-4-5-6-14(19-3)9-12(2)17-15-10-13(18-20-11-21-24-18)7-8-16(15)22-23-17/h4-5,7-11,19H,2,6H2,1,3H3,(H,22,23)(H,20,21,24)/b5-4-,14-9+
InChIKeyWEERGPKXSVZWGA-NAJRDQDTSA-N
MW320.40 g/mol
LogP3.43
Rot. Bonds6

About (3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine

(3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine (PubChem CID 142958037) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is (3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine.

Molecular Properties

Compound Name(3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine
PubChem CID142958037
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name(3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine
SMILESC=C(/C=C(\C/C=C\C)NC)c1n[nH]c2ccc(-c3ncn[nH]3)cc12
InChIInChI=1S/C18H20N6/c1-4-5-6-14(19-3)9-12(2)17-15-10-13(18-20-11-21-24-18)7-8-16(15)22-23-17/h4-5,7-11,19H,2,6H2,1,3H3,(H,22,23)(H,20,21,24)/b5-4-,14-9+
InChIKeyWEERGPKXSVZWGA-NAJRDQDTSA-N
XLogP3.43
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(3Z)-penta-1,3-dien-2-yl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole;N-[(E)-prop-1-enyl]furan-2-carboxamide
CID 142957949
acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 142958156
3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 22479813
N-[3-[(2E,4E)-4-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]hepta-2,4,6-trien-2-yl]oxypropyl]acetamide
CID 142958019
3-(3-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 21092512
3-hydroxy-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]propanamide
CID 142662883
(3Z)-2-ethylidene-5-fluoro-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]cyclohepta-1,3,5-trien-1-yl]hexa-3,5-dienamide
CID 142958146
(2E)-4-[amino-[2-amino-5-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2-[(Z)-prop-1-enyl]penta-2,4-dienal
CID 142112558
1-ethyl-3-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]urea
CID 11187101
3-(3-propoxyphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 91128482
3-[3-(1H-benzimidazol-2-yl)phenyl]-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
CID 11451717
4-methoxy-N-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenyl]benzamide
CID 22479828

Frequently Asked Questions

What is the IUPAC name of (3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine?
The IUPAC name of (3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine (CID 142958037) is (3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine.
What is the SMILES notation for (3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine?
The canonical SMILES for (3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine is C=C(/C=C(\C/C=C\C)NC)c1n[nH]c2ccc(-c3ncn[nH]3)cc12.
What is the InChIKey of (3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine?
The InChIKey is WEERGPKXSVZWGA-NAJRDQDTSA-N. The full InChI is InChI=1S/C18H20N6/c1-4-5-6-14(19-3)9-12(2)17-15-10-13(18-20-11-21-24-18)7-8-16(15)22-23-17/h4-5,7-11,19H,2,6H2,1,3H3,(H,22,23)(H,20,21,24)/b5-4-,14-9+.
What are the key properties of (3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine?
(3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine has a molecular weight of 320.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-N-methyl-2-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]octa-1,3,6-trien-4-amine is sourced from PubChem (CID 142958037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).