(2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C15H18ClN3O — CID 40559881

IUPAC(2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3/t11-,15+/m0/s1
InChIKeyUFNOUKDBUJZYDE-XHDPSFHLSA-N
MW291.78 g/mol
LogP2.87
Rot. Bonds5

About (2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 40559881) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is (2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID40559881
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name(2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3/t11-,15+/m0/s1
InChIKeyUFNOUKDBUJZYDE-XHDPSFHLSA-N
XLogP2.87
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 40559881) is (2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](C1CC1)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of (2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is UFNOUKDBUJZYDE-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3/t11-,15+/m0/s1.
What are the key properties of (2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 291.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 40559881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).