3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole

C16H16ClN3S — CID 63385461

IUPAC3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole
SMILESCc1cc(C(C)n2c(Cl)nnc2-c2ccccc2)c(C)s1
InChIInChI=1S/C16H16ClN3S/c1-10-9-14(12(3)21-10)11(2)20-15(18-19-16(20)17)13-7-5-4-6-8-13/h4-9,11H,1-3H3
InChIKeyRPSCEMHUDWMKPS-UHFFFAOYSA-N
MW317.85 g/mol
LogP4.89
Rot. Bonds3

About 3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole

3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole (PubChem CID 63385461) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole
PubChem CID63385461
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole
SMILESCc1cc(C(C)n2c(Cl)nnc2-c2ccccc2)c(C)s1
InChIInChI=1S/C16H16ClN3S/c1-10-9-14(12(3)21-10)11(2)20-15(18-19-16(20)17)13-7-5-4-6-8-13/h4-9,11H,1-3H3
InChIKeyRPSCEMHUDWMKPS-UHFFFAOYSA-N
XLogP4.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(2-methylpentan-3-yl)-5-phenyl-1,2,4-triazole
CID 63385610
3-chloro-4-(4-methylpentan-2-yl)-5-phenyl-1,2,4-triazole
CID 63384558
3-chloro-4-pentan-3-yl-5-phenyl-1,2,4-triazole
CID 63384340
3-chloro-5-phenyl-4-(1-thiophen-2-ylpropan-2-yl)-1,2,4-triazole
CID 63385206
3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole
CID 65245423
(2,5-dimethylthiophen-3-yl)-(4-phenylphenyl)methanol
CID 65453801
2-(chloromethyl)-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-b]pyridine
CID 79294950
3-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289312
3-chloro-4-(1-cyclohexylpropyl)-5-phenyl-1,2,4-triazole
CID 63385783
2-(chloromethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-fluorobenzimidazole
CID 62376873
2-(1-chloroethyl)-1-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-c]pyridine
CID 79274266
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 112825951

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole (CID 63385461) is 3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole is Cc1cc(C(C)n2c(Cl)nnc2-c2ccccc2)c(C)s1.
What is the InChIKey of 3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole?
The InChIKey is RPSCEMHUDWMKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S/c1-10-9-14(12(3)21-10)11(2)20-15(18-19-16(20)17)13-7-5-4-6-8-13/h4-9,11H,1-3H3.
What are the key properties of 3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole?
3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole has a molecular weight of 317.85 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 63385461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).