1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole

C16H27N5 — CID 97452482

IUPAC1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
SMILESCCCCn1nc(CC(C)C)nc1[C@H](C)n1ccnc1C
InChIInChI=1S/C16H27N5/c1-6-7-9-21-16(18-15(19-21)11-12(2)3)13(4)20-10-8-17-14(20)5/h8,10,12-13H,6-7,9,11H2,1-5H3/t13-/m0/s1
InChIKeyWYUMHZFICZITLW-ZDUSSCGKSA-N
MW289.43 g/mol
LogP3.39
Rot. Bonds7

About 1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole

1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole (PubChem CID 97452482) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
PubChem CID97452482
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC Name1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole
SMILESCCCCn1nc(CC(C)C)nc1[C@H](C)n1ccnc1C
InChIInChI=1S/C16H27N5/c1-6-7-9-21-16(18-15(19-21)11-12(2)3)13(4)20-10-8-17-14(20)5/h8,10,12-13H,6-7,9,11H2,1-5H3/t13-/m0/s1
InChIKeyWYUMHZFICZITLW-ZDUSSCGKSA-N
XLogP3.39
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole (CID 97452482) is 1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole is CCCCn1nc(CC(C)C)nc1[C@H](C)n1ccnc1C.
What is the InChIKey of 1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is WYUMHZFICZITLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27N5/c1-6-7-9-21-16(18-15(19-21)11-12(2)3)13(4)20-10-8-17-14(20)5/h8,10,12-13H,6-7,9,11H2,1-5H3/t13-/m0/s1.
What are the key properties of 1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole?
1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 289.43 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(1S)-1-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 97452482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).