(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

C14H18ClN3O — CID 101425684

IUPAC(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C14H18ClN3O/c1-10(2)14(19)13(18-9-16-8-17-18)7-11-3-5-12(15)6-4-11/h3-6,8-10,13-14,19H,7H2,1-2H3/t13-,14-/m0/s1
InChIKeyCHJLULOWEJKREJ-KBPBESRZSA-N
MW279.77 g/mol
LogP2.73
Rot. Bonds5

About (2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (PubChem CID 101425684) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is (2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
PubChem CID101425684
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
SMILESCC(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C14H18ClN3O/c1-10(2)14(19)13(18-9-16-8-17-18)7-11-3-5-12(15)6-4-11/h3-6,8-10,13-14,19H,7H2,1-2H3/t13-,14-/m0/s1
InChIKeyCHJLULOWEJKREJ-KBPBESRZSA-N
XLogP2.73
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)ethanol
CID 171977591
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
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
1-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 4210279
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
8-(2,3-dichlorophenoxy)-2-methyl-4-(1,2,4-triazol-1-yl)octan-3-ol
CID 67304076
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The IUPAC name of (2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol (CID 101425684) is (2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol.
What is the SMILES notation for (2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The canonical SMILES for (2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is CC(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of (2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
The InChIKey is CHJLULOWEJKREJ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10(2)14(19)13(18-9-16-8-17-18)7-11-3-5-12(15)6-4-11/h3-6,8-10,13-14,19H,7H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol?
(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol has a molecular weight of 279.77 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 101425684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).