1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol

C14H18ClN3OS — CID 66144345

IUPAC1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol
SMILESCCCn1ncnc1CC(O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3OS/c1-2-7-18-14(16-10-17-18)8-12(19)9-20-13-5-3-11(15)4-6-13/h3-6,10,12,19H,2,7-9H2,1H3
InChIKeyAQJGCIWRBHGVED-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.04
Rot. Bonds7

About 1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol

1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol (PubChem CID 66144345) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol
PubChem CID66144345
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol
SMILESCCCn1ncnc1CC(O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3OS/c1-2-7-18-14(16-10-17-18)8-12(19)9-20-13-5-3-11(15)4-6-13/h3-6,10,12,19H,2,7-9H2,1H3
InChIKeyAQJGCIWRBHGVED-UHFFFAOYSA-N
XLogP3.04
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-fluorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-yl]hydrazine
CID 105236753
1-(4-chlorophenoxy)-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-amine
CID 105162518
1-(2-ethyl-1,2,4-triazol-3-yl)-3-(3-methylphenyl)sulfanylpropan-2-ol
CID 66087361
1-(2-propyl-1,2,4-triazol-3-yl)undecan-2-ol
CID 115816507
1-(4-chlorophenyl)sulfanylbutan-2-ol
CID 22247728
[1-(4-ethylsulfanylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 106850511
1-(3-chloro-5-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanol
CID 114454223
[4-[(2-propyl-1,2,4-triazol-3-yl)methylsulfanyl]phenyl]methanol
CID 113371982
[1-(4-methylsulfanylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105319203
3,4-dimethyl-1-(2-propyl-1,2,4-triazol-3-yl)pentan-2-ol
CID 115816529
3-propyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-ol
CID 115816584
1-(2-propyl-1,2,4-triazol-3-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
CID 105109707

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol (CID 66144345) is 1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol is CCCn1ncnc1CC(O)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol?
The InChIKey is AQJGCIWRBHGVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-2-7-18-14(16-10-17-18)8-12(19)9-20-13-5-3-11(15)4-6-13/h3-6,10,12,19H,2,7-9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol?
1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol has a molecular weight of 311.84 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol is sourced from PubChem (CID 66144345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).