3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole

C13H12ClN5S — CID 34905160

IUPAC3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole
SMILESCn1c(Cl)cnc1CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C13H12ClN5S/c1-18-11(14)7-15-12(18)8-20-13-16-9-19(17-13)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyOKAJDXWOKFYYED-UHFFFAOYSA-N
MW305.79 g/mol
LogP2.95
Rot. Bonds4

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

3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole (PubChem CID 34905160) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole
PubChem CID34905160
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Name3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole
SMILESCn1c(Cl)cnc1CSc1ncn(-c2ccccc2)n1
InChIInChI=1S/C13H12ClN5S/c1-18-11(14)7-15-12(18)8-20-13-16-9-19(17-13)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
InChIKeyOKAJDXWOKFYYED-UHFFFAOYSA-N
XLogP2.95
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole (CID 34905160) is 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole is Cn1c(Cl)cnc1CSc1ncn(-c2ccccc2)n1.
What is the InChIKey of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
The InChIKey is OKAJDXWOKFYYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c1-18-11(14)7-15-12(18)8-20-13-16-9-19(17-13)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3.
What are the key properties of 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole?
3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole has a molecular weight of 305.79 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole is sourced from PubChem (CID 34905160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).