(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol

C16H22ClN3O2 — CID 3007709

IUPAC(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
SMILESCCCC[C@@](O)(Cn1cncn1)[C@@](C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O2/c1-3-4-9-16(22,10-20-12-18-11-19-20)15(2,21)13-5-7-14(17)8-6-13/h5-8,11-12,21-22H,3-4,9-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyDSFPPUJPRUNVCI-JKSUJKDBSA-N
MW323.82 g/mol
LogP2.76
Rot. Bonds7

About (2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol

(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol (PubChem CID 3007709) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is (2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
PubChem CID3007709
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
SMILESCCCC[C@@](O)(Cn1cncn1)[C@@](C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O2/c1-3-4-9-16(22,10-20-12-18-11-19-20)15(2,21)13-5-7-14(17)8-6-13/h5-8,11-12,21-22H,3-4,9-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyDSFPPUJPRUNVCI-JKSUJKDBSA-N
XLogP2.76
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 3007682
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
2-[4-(4-chlorophenoxy)phenyl]-1-(1,2,4-triazol-1-yl)decan-2-ol
CID 57249725
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpentan-2-ol
CID 139941557
5-chloro-2-[3-hydroxy-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentyl]phenol
CID 168665489
6-(4-chloro-2-fluorophenoxy)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 141305889

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol?
The IUPAC name of (2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol (CID 3007709) is (2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol.
What is the SMILES notation for (2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol?
The canonical SMILES for (2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol is CCCC[C@@](O)(Cn1cncn1)[C@@](C)(O)c1ccc(Cl)cc1.
What is the InChIKey of (2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol?
The InChIKey is DSFPPUJPRUNVCI-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-3-4-9-16(22,10-20-12-18-11-19-20)15(2,21)13-5-7-14(17)8-6-13/h5-8,11-12,21-22H,3-4,9-10H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol?
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol has a molecular weight of 323.82 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol is sourced from PubChem (CID 3007709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).