1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole

C13H21N5 — CID 164639919

IUPAC1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole
SMILESCCCCn1ncnc1C[C@H](C)n1ccnc1C
InChIInChI=1S/C13H21N5/c1-4-5-7-18-13(15-10-16-18)9-11(2)17-8-6-14-12(17)3/h6,8,10-11H,4-5,7,9H2,1-3H3/t11-/m0/s1
InChIKeyXSACBCRQOMRMFO-NSHDSACASA-N
MW247.35 g/mol
LogP2.39
Rot. Bonds6

About 1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole

1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole (PubChem CID 164639919) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole
PubChem CID164639919
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole
SMILESCCCCn1ncnc1C[C@H](C)n1ccnc1C
InChIInChI=1S/C13H21N5/c1-4-5-7-18-13(15-10-16-18)9-11(2)17-8-6-14-12(17)3/h6,8,10-11H,4-5,7,9H2,1-3H3/t11-/m0/s1
InChIKeyXSACBCRQOMRMFO-NSHDSACASA-N
XLogP2.39
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole?
The IUPAC name of 1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole (CID 164639919) is 1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole.
What is the SMILES notation for 1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole?
The canonical SMILES for 1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole is CCCCn1ncnc1C[C@H](C)n1ccnc1C.
What is the InChIKey of 1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole?
The InChIKey is XSACBCRQOMRMFO-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N5/c1-4-5-7-18-13(15-10-16-18)9-11(2)17-8-6-14-12(17)3/h6,8,10-11H,4-5,7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole?
1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole has a molecular weight of 247.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(2S)-2-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole is sourced from PubChem (CID 164639919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).