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

C12H15N5O — CID 62792683

IUPAC3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1cccc(CCNC(=O)c2nc(N)n[nH]2)c1
InChIInChI=1S/C12H15N5O/c1-8-3-2-4-9(7-8)5-6-14-11(18)10-15-12(13)17-16-10/h2-4,7H,5-6H2,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyJFOUXIOZHBMVGO-UHFFFAOYSA-N
MW245.29 g/mol
LogP0.67
Rot. Bonds4

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

3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62792683) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62792683
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCc1cccc(CCNC(=O)c2nc(N)n[nH]2)c1
InChIInChI=1S/C12H15N5O/c1-8-3-2-4-9(7-8)5-6-14-11(18)10-15-12(13)17-16-10/h2-4,7H,5-6H2,1H3,(H,14,18)(H3,13,15,16,17)
InChIKeyJFOUXIOZHBMVGO-UHFFFAOYSA-N
XLogP0.67
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807337
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806802
3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794046
3-amino-N-[2-(3-methylphenyl)ethyl]thiophene-2-carboxamide
CID 62313165
3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62793855
3-amino-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62313883
6-amino-N-[2-(3-methylphenyl)ethyl]pyridine-3-carboxamide
CID 62313054
3-(4-fluoro-3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 110307672
3-hydroxy-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62313945
3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62314649
2-bromo-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62315224
N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 110717883

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 62792683) is 3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is Cc1cccc(CCNC(=O)c2nc(N)n[nH]2)c1.
What is the InChIKey of 3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is JFOUXIOZHBMVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-8-3-2-4-9(7-8)5-6-14-11(18)10-15-12(13)17-16-10/h2-4,7H,5-6H2,1H3,(H,14,18)(H3,13,15,16,17).
What are the key properties of 3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 245.29 g/mol, XLogP of 0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62792683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).