2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide

C13H17N5O — CID 54862667

IUPAC2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
SMILESCCC(N)C(=O)Nc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C13H17N5O/c1-3-11(14)13(19)16-10-6-4-5-9(7-10)12-15-8(2)17-18-12/h4-7,11H,3,14H2,1-2H3,(H,16,19)(H,15,17,18)
InChIKeyYEPOOKOIILSHJA-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.46
Rot. Bonds4

About 2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide

2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide (PubChem CID 54862667) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide.

Molecular Properties

Compound Name2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
PubChem CID54862667
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
SMILESCCC(N)C(=O)Nc1cccc(-c2n[nH]c(C)n2)c1
InChIInChI=1S/C13H17N5O/c1-3-11(14)13(19)16-10-6-4-5-9(7-10)12-15-8(2)17-18-12/h4-7,11H,3,14H2,1-2H3,(H,16,19)(H,15,17,18)
InChIKeyYEPOOKOIILSHJA-UHFFFAOYSA-N
XLogP1.46
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]pentanamide
CID 61180537
2-amino-3-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride
CID 119298771
2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-phenylacetamide
CID 122157227
3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]propanamide
CID 54862643
2-(methylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928275
3-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-pyrazole-5-carboxamide
CID 64525875
2-acetamido-3-methyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 131899761
2-methoxy-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60911506
1-(1-hydroxypropan-2-yl)-1-methyl-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 110010397
2-cyano-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 168520871
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea
CID 56518950
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]octanamide
CID 60552910

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide?
The IUPAC name of 2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide (CID 54862667) is 2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide.
What is the SMILES notation for 2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide?
The canonical SMILES for 2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide is CCC(N)C(=O)Nc1cccc(-c2n[nH]c(C)n2)c1.
What is the InChIKey of 2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide?
The InChIKey is YEPOOKOIILSHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-3-11(14)13(19)16-10-6-4-5-9(7-10)12-15-8(2)17-18-12/h4-7,11H,3,14H2,1-2H3,(H,16,19)(H,15,17,18).
What are the key properties of 2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide?
2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide has a molecular weight of 259.31 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide is sourced from PubChem (CID 54862667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).