(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide

C13H17N5O — CID 79024231

IUPAC(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C13H17N5O/c1-2-12(14)13(19)17-11-5-3-4-10(6-11)7-18-9-15-8-16-18/h3-6,8-9,12H,2,7,14H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyZAZDCZLPSSRLDX-LBPRGKRZSA-N
MW259.31 g/mol
LogP1.00
Rot. Bonds5

About (2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide

(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (PubChem CID 79024231) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
PubChem CID79024231
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C13H17N5O/c1-2-12(14)13(19)17-11-5-3-4-10(6-11)7-18-9-15-8-16-18/h3-6,8-9,12H,2,7,14H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyZAZDCZLPSSRLDX-LBPRGKRZSA-N
XLogP1.00
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
3-(ethylamino)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62853447
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
4-hydroxy-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
CID 79205206
2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 119843461
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 43697329
(2S)-2-amino-3-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 61172469
N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 63945937
N-(5-methylheptan-3-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 60931153
2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60934101

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (CID 79024231) is (2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide is CC[C@H](N)C(=O)Nc1cccc(Cn2cncn2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
The InChIKey is ZAZDCZLPSSRLDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17N5O/c1-2-12(14)13(19)17-11-5-3-4-10(6-11)7-18-9-15-8-16-18/h3-6,8-9,12H,2,7,14H2,1H3,(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide?
(2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide has a molecular weight of 259.31 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 79024231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).