(2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide

C12H21N5O2 — CID 131948202

IUPAC(2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CCCn1cncn1)C(N)=O
InChIInChI=1S/C12H21N5O2/c1-9(2)6-10(12(13)19)16-11(18)4-3-5-17-8-14-7-15-17/h7-10H,3-6H2,1-2H3,(H2,13,19)(H,16,18)/t10-/m0/s1
InChIKeyVHTMACSIJKTPBR-JTQLQIEISA-N
MW267.33 g/mol
LogP0.07
Rot. Bonds8

About (2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide

(2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide (PubChem CID 131948202) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide
PubChem CID131948202
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name(2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CCCn1cncn1)C(N)=O
InChIInChI=1S/C12H21N5O2/c1-9(2)6-10(12(13)19)16-11(18)4-3-5-17-8-14-7-15-17/h7-10H,3-6H2,1-2H3,(H2,13,19)(H,16,18)/t10-/m0/s1
InChIKeyVHTMACSIJKTPBR-JTQLQIEISA-N
XLogP0.07
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,2,4-triazol-1-yl)butanehydrazide
CID 63572043
N-methyl-4-(1,2,4-triazol-1-yl)butanamide
CID 61037544
N-[(1R)-3-methyl-1-pyridin-3-ylbutyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 125165548
2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43469556
(2S)-2-(6-aminohexanoylamino)-4-methylpentanamide
CID 89070507
N-(2,2-dimethyl-1-phenylpropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 86829051
N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 125438783
N-[(1S)-1-(2-methyl-1,2,4-triazol-3-yl)propyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 124750445
2-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 63810853
N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide
CID 167209881
N-(2-aminopropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63733343

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide (CID 131948202) is (2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide is CC(C)C[C@H](NC(=O)CCCn1cncn1)C(N)=O.
What is the InChIKey of (2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide?
The InChIKey is VHTMACSIJKTPBR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N5O2/c1-9(2)6-10(12(13)19)16-11(18)4-3-5-17-8-14-7-15-17/h7-10H,3-6H2,1-2H3,(H2,13,19)(H,16,18)/t10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide?
(2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide has a molecular weight of 267.33 g/mol, XLogP of 0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[4-(1,2,4-triazol-1-yl)butanoylamino]pentanamide is sourced from PubChem (CID 131948202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).