1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole

C16H20ClN3 — CID 71296090

IUPAC1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole
SMILESCC(C1CC1)C(C)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3/c1-12(13-3-4-13)16(2,9-20-11-18-10-19-20)14-5-7-15(17)8-6-14/h5-8,10-13H,3-4,9H2,1-2H3
InChIKeyJCOKNRLKILGMJN-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.94
Rot. Bonds5

About 1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole

1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole (PubChem CID 71296090) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole
PubChem CID71296090
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole
SMILESCC(C1CC1)C(C)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3/c1-12(13-3-4-13)16(2,9-20-11-18-10-19-20)14-5-7-15(17)8-6-14/h5-8,10-13H,3-4,9H2,1-2H3
InChIKeyJCOKNRLKILGMJN-UHFFFAOYSA-N
XLogP3.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13488627
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 67764555
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
(2R,3R)-2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-(triazol-2-yl)butan-2-ol
CID 10313850
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
(2R,3R)-2-(4-chlorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10712647
2-(4-chlorophenyl)-3-propyl-2-(1,2,4-triazol-1-ylmethyl)heptanenitrile
CID 139651598
(3R)-4-(4-chlorophenyl)-3-methyl-5-(1,2,4-triazol-1-yl)-4-trimethylsilyloxypentan-2-ol
CID 67940316
1-(4-chlorophenyl)-2,2,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 14620416
1-(4-chlorophenyl)-2,4,4-trimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 56979800

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole (CID 71296090) is 1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole is CC(C1CC1)C(C)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole?
The InChIKey is JCOKNRLKILGMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-12(13-3-4-13)16(2,9-20-11-18-10-19-20)14-5-7-15(17)8-6-14/h5-8,10-13H,3-4,9H2,1-2H3.
What are the key properties of 1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole?
1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole has a molecular weight of 289.81 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-3-cyclopropyl-2-methylbutyl]-1,2,4-triazole is sourced from PubChem (CID 71296090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).