(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

C30H40Cl2N6O2 — CID 6436297

IUPAC(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)(C)[C@@H](O)C(Cc1ccc(Cl)cc1)n1cncn1.CC(C)(C)[C@H](O)C(Cc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/2C15H20ClN3O/c2*1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h2*4-7,9-10,13-14,20H,8H2,1-3H3/t2*13?,14-/m10/s1
InChIKeyGHGCUYKTGPFCTK-LZOIJMLOSA-N
MW587.60 g/mol
LogP6.24
Rot. Bonds8

About (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (PubChem CID 6436297) has the molecular formula C30H40Cl2N6O2 and a molecular weight of 587.60 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
PubChem CID6436297
Molecular FormulaC30H40Cl2N6O2
Molecular Weight587.60 g/mol
Exact Mass586.26
IUPAC Name(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)(C)[C@@H](O)C(Cc1ccc(Cl)cc1)n1cncn1.CC(C)(C)[C@H](O)C(Cc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/2C15H20ClN3O/c2*1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h2*4-7,9-10,13-14,20H,8H2,1-3H3/t2*13?,14-/m10/s1
InChIKeyGHGCUYKTGPFCTK-LZOIJMLOSA-N
XLogP6.24
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol with MolForge

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Related Compounds

(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151
(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 101425684
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
1-[1-(4-chlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-yl]-1,2,4-triazole
CID 12893708
1-(4-chlorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol
CID 22158412
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)ethanol
CID 171977591
(2S,3S)-1-(2-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 7101972
2-butyl-1-carbamimidoylguanidine;(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;hydrochloride
CID 176546368
(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;S-methyl 1,2,3-benzothiadiazole-7-carbothioate
CID 24739588
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
9-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)nonan-3-ol
CID 70905112
8-chloro-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-ol
CID 67212815

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The IUPAC name of (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (CID 6436297) is (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.
What is the SMILES notation for (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The canonical SMILES for (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is CC(C)(C)[C@@H](O)C(Cc1ccc(Cl)cc1)n1cncn1.CC(C)(C)[C@H](O)C(Cc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The InChIKey is GHGCUYKTGPFCTK-LZOIJMLOSA-N. The full InChI is InChI=1S/2C15H20ClN3O/c2*1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h2*4-7,9-10,13-14,20H,8H2,1-3H3/t2*13?,14-/m10/s1.
What are the key properties of (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
(3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol has a molecular weight of 587.60 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;(3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 6436297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).