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

C13H17N5O2 — CID 62808459

IUPAC3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)COc1cccc(NC(=O)c2nc(N)n[nH]2)c1
InChIInChI=1S/C13H17N5O2/c1-8(2)7-20-10-5-3-4-9(6-10)15-12(19)11-16-13(14)18-17-11/h3-6,8H,7H2,1-2H3,(H,15,19)(H3,14,16,17,18)
InChIKeyBBDGBMBZSAUPFQ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.67
Rot. Bonds5

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

3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62808459) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62808459
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)COc1cccc(NC(=O)c2nc(N)n[nH]2)c1
InChIInChI=1S/C13H17N5O2/c1-8(2)7-20-10-5-3-4-9(6-10)15-12(19)11-16-13(14)18-17-11/h3-6,8H,7H2,1-2H3,(H,15,19)(H3,14,16,17,18)
InChIKeyBBDGBMBZSAUPFQ-UHFFFAOYSA-N
XLogP1.67
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62808072
N-(3-acetylphenyl)-3-amino-1H-1,2,4-triazole-5-carboxamide
CID 62793864
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
4-(2-methylpropoxy)-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079614
3-amino-N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62806279
2-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 66377258
2-(aminomethyl)-N-[3-(2-methylpropoxy)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119714907
N-[3-(2-methylpropoxy)phenyl]-1,2-thiazole-5-carboxamide
CID 154845293
ethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 60643144
(2S)-2-amino-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284739
4-tert-butyl-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079565

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 62808459) is 3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide is CC(C)COc1cccc(NC(=O)c2nc(N)n[nH]2)c1.
What is the InChIKey of 3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is BBDGBMBZSAUPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-8(2)7-20-10-5-3-4-9(6-10)15-12(19)11-16-13(14)18-17-11/h3-6,8H,7H2,1-2H3,(H,15,19)(H3,14,16,17,18).
What are the key properties of 3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 275.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62808459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).