1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole

C13H14ClN3O2S — CID 122142715

IUPAC1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole
SMILESO=S(=O)(Cc1ccc(Cl)cc1-n1cncn1)CC1CC1
InChIInChI=1S/C13H14ClN3O2S/c14-12-4-3-11(7-20(18,19)6-10-1-2-10)13(5-12)17-9-15-8-16-17/h3-5,8-10H,1-2,6-7H2
InChIKeyRHBNHGRSXWSOIK-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.25
Rot. Bonds5

About 1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole

1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole (PubChem CID 122142715) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole
PubChem CID122142715
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole
SMILESO=S(=O)(Cc1ccc(Cl)cc1-n1cncn1)CC1CC1
InChIInChI=1S/C13H14ClN3O2S/c14-12-4-3-11(7-20(18,19)6-10-1-2-10)13(5-12)17-9-15-8-16-17/h3-5,8-10H,1-2,6-7H2
InChIKeyRHBNHGRSXWSOIK-UHFFFAOYSA-N
XLogP2.25
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole (CID 122142715) is 1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole is O=S(=O)(Cc1ccc(Cl)cc1-n1cncn1)CC1CC1.
What is the InChIKey of 1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole?
The InChIKey is RHBNHGRSXWSOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-12-4-3-11(7-20(18,19)6-10-1-2-10)13(5-12)17-9-15-8-16-17/h3-5,8-10H,1-2,6-7H2.
What are the key properties of 1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole?
1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole has a molecular weight of 311.79 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(cyclopropylmethylsulfonylmethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 122142715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).