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

C15H14ClN3S — CID 65245423

IUPAC3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole
SMILESCc1cc(Cn2c(Cl)nnc2-c2ccccc2)sc1C
InChIInChI=1S/C15H14ClN3S/c1-10-8-13(20-11(10)2)9-19-14(17-18-15(19)16)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyLDHBDQITZIXFPF-UHFFFAOYSA-N
MW303.82 g/mol
LogP4.33
Rot. Bonds3

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

3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole (PubChem CID 65245423) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole
PubChem CID65245423
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole
SMILESCc1cc(Cn2c(Cl)nnc2-c2ccccc2)sc1C
InChIInChI=1S/C15H14ClN3S/c1-10-8-13(20-11(10)2)9-19-14(17-18-15(19)16)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyLDHBDQITZIXFPF-UHFFFAOYSA-N
XLogP4.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole (CID 65245423) is 3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole is Cc1cc(Cn2c(Cl)nnc2-c2ccccc2)sc1C.
What is the InChIKey of 3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole?
The InChIKey is LDHBDQITZIXFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-10-8-13(20-11(10)2)9-19-14(17-18-15(19)16)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole?
3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole has a molecular weight of 303.82 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4,5-dimethylthiophen-2-yl)methyl]-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 65245423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).