(1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol

C17H22ClN3O — CID 146450620

IUPAC(1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol
SMILESCC(n1cncn1)[C@@]1(O)[C@H](Cc2ccc(Cl)cc2)CC[C@H]1C
InChIInChI=1S/C17H22ClN3O/c1-12-3-6-15(9-14-4-7-16(18)8-5-14)17(12,22)13(2)21-11-19-10-20-21/h4-5,7-8,10-13,15,22H,3,6,9H2,1-2H3/t12-,13?,15+,17-/m1/s1
InChIKeyBGLFCTMKCWZJQG-AOEARVSXSA-N
MW319.84 g/mol
LogP3.51
Rot. Bonds4

About (1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol

(1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol (PubChem CID 146450620) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol
PubChem CID146450620
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name(1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol
SMILESCC(n1cncn1)[C@@]1(O)[C@H](Cc2ccc(Cl)cc2)CC[C@H]1C
InChIInChI=1S/C17H22ClN3O/c1-12-3-6-15(9-14-4-7-16(18)8-5-14)17(12,22)13(2)21-11-19-10-20-21/h4-5,7-8,10-13,15,22H,3,6,9H2,1-2H3/t12-,13?,15+,17-/m1/s1
InChIKeyBGLFCTMKCWZJQG-AOEARVSXSA-N
XLogP3.51
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 70245836
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)ethanol
CID 171977591
(2S,3S)-1-(4-chlorophenyl)-4-methyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 101425684
(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol;copper
CID 67683151
(1R,2R,5R)-5-[(4-chlorophenyl)methyl]-2-[(Z)-2-chloroprop-1-enyl]-2-methyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 140595007
(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
5-[(4-chlorophenyl)methyl]-3-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 134080586
methyl 3-[(4-chlorophenyl)methyl]-2-hydroxy-1-methyl-2-[2-(1,2,4-triazol-1-yl)ethyl]cyclopentane-1-carboxylate
CID 164873702
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51094994
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
trans-(1S,2R)-1-[(4-chlorophenyl)methyl]-2-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
CID 101127194

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol?
The IUPAC name of (1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol (CID 146450620) is (1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol?
The canonical SMILES for (1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol is CC(n1cncn1)[C@@]1(O)[C@H](Cc2ccc(Cl)cc2)CC[C@H]1C.
What is the InChIKey of (1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol?
The InChIKey is BGLFCTMKCWZJQG-AOEARVSXSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-12-3-6-15(9-14-4-7-16(18)8-5-14)17(12,22)13(2)21-11-19-10-20-21/h4-5,7-8,10-13,15,22H,3,6,9H2,1-2H3/t12-,13?,15+,17-/m1/s1.
What are the key properties of (1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol?
(1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol has a molecular weight of 319.84 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(4-chlorophenyl)methyl]-5-methyl-1-[1-(1,2,4-triazol-1-yl)ethyl]cyclopentan-1-ol is sourced from PubChem (CID 146450620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).