3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

C13H17N5O3 — CID 62806802

IUPAC3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nc(N)n[nH]2)cc1OC
InChIInChI=1S/C13H17N5O3/c1-20-9-4-3-8(7-10(9)21-2)5-6-15-12(19)11-16-13(14)18-17-11/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H3,14,16,17,18)
InChIKeyRZMZNAMJJFWCPG-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.38
Rot. Bonds6

About 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62806802) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62806802
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nc(N)n[nH]2)cc1OC
InChIInChI=1S/C13H17N5O3/c1-20-9-4-3-8(7-10(9)21-2)5-6-15-12(19)11-16-13(14)18-17-11/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H3,14,16,17,18)
InChIKeyRZMZNAMJJFWCPG-UHFFFAOYSA-N
XLogP0.38
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 3070848
3-amino-N-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807337
6-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-2-carboxamide;hydrochloride
CID 119998901
3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794046
3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62793855
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
CID 27448407
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514458
2-(2-amino-1,3-thiazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 110386143
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-(2-methoxyethyl)pyridine-2,6-dicarboxamide
CID 109095683
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 667010
N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 9404380
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 62806802) is 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is COc1ccc(CCNC(=O)c2nc(N)n[nH]2)cc1OC.
What is the InChIKey of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is RZMZNAMJJFWCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-20-9-4-3-8(7-10(9)21-2)5-6-15-12(19)11-16-13(14)18-17-11/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H3,14,16,17,18).
What are the key properties of 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 291.31 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62806802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).