(3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide

C12H18N6O — CID 125162758

IUPAC(3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide
SMILESCc1nccn1[C@@H](C)CC(=O)NCCn1cncn1
InChIInChI=1S/C12H18N6O/c1-10(18-6-4-14-11(18)2)7-12(19)15-3-5-17-9-13-8-16-17/h4,6,8-10H,3,5,7H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyNYVBYSBOQSAMPA-JTQLQIEISA-N
MW262.32 g/mol
LogP0.55
Rot. Bonds6

About (3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide

(3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide (PubChem CID 125162758) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is (3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide
PubChem CID125162758
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name(3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide
SMILESCc1nccn1[C@@H](C)CC(=O)NCCn1cncn1
InChIInChI=1S/C12H18N6O/c1-10(18-6-4-14-11(18)2)7-12(19)15-3-5-17-9-13-8-16-17/h4,6,8-10H,3,5,7H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyNYVBYSBOQSAMPA-JTQLQIEISA-N
XLogP0.55
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(2-methylimidazol-1-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]butanamide
CID 126436301
3-(2-methylimidazol-1-yl)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]butanamide
CID 91840007
(3R)-3-(2-methylimidazol-1-yl)butanoate
CID 6940829
(2S)-2-(methylamino)-N-[2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 165344245
2-(2,3-dimethylphenoxy)-N-[2-(1,2,4-triazol-1-yl)ethyl]acetamide
CID 91779093
3-(2-methylimidazol-1-yl)-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 118779507
N-[2-(azepan-1-yl)ethyl]-2-(2-methylimidazol-1-yl)propanamide
CID 119069534
(3S)-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-3-(2-methylimidazol-1-yl)butanamide
CID 125166525
(3R)-3-(2-methylimidazol-1-yl)-N-[(5-propyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]butanamide
CID 96581008
tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
CID 130752729
4-(2-methylimidazol-1-yl)pentanoic acid
CID 62214885
N-[(2R)-2-hydroxypropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 83032454

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide?
The IUPAC name of (3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide (CID 125162758) is (3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide.
What is the SMILES notation for (3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide?
The canonical SMILES for (3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide is Cc1nccn1[C@@H](C)CC(=O)NCCn1cncn1.
What is the InChIKey of (3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide?
The InChIKey is NYVBYSBOQSAMPA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N6O/c1-10(18-6-4-14-11(18)2)7-12(19)15-3-5-17-9-13-8-16-17/h4,6,8-10H,3,5,7H2,1-2H3,(H,15,19)/t10-/m0/s1.
What are the key properties of (3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide?
(3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide has a molecular weight of 262.32 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylimidazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butanamide is sourced from PubChem (CID 125162758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).