1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole

C14H14F3N3OS — CID 58152684

IUPAC1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-n2cnc(C(F)F)n2)cc1S(=O)CC1CC1
InChIInChI=1S/C14H14F3N3OS/c1-8-4-10(15)11(20-7-18-14(19-20)13(16)17)5-12(8)22(21)6-9-2-3-9/h4-5,7,9,13H,2-3,6H2,1H3
InChIKeyZITJPUGIPUJBEW-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.17
Rot. Bonds5

About 1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole

1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole (PubChem CID 58152684) has the molecular formula C14H14F3N3OS and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
PubChem CID58152684
Molecular FormulaC14H14F3N3OS
Molecular Weight329.35 g/mol
Exact Mass329.08
IUPAC Name1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole
SMILESCc1cc(F)c(-n2cnc(C(F)F)n2)cc1S(=O)CC1CC1
InChIInChI=1S/C14H14F3N3OS/c1-8-4-10(15)11(20-7-18-14(19-20)13(16)17)5-12(8)22(21)6-9-2-3-9/h4-5,7,9,13H,2-3,6H2,1H3
InChIKeyZITJPUGIPUJBEW-UHFFFAOYSA-N
XLogP3.17
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole (CID 58152684) is 1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole is Cc1cc(F)c(-n2cnc(C(F)F)n2)cc1S(=O)CC1CC1.
What is the InChIKey of 1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole?
The InChIKey is ZITJPUGIPUJBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3OS/c1-8-4-10(15)11(20-7-18-14(19-20)13(16)17)5-12(8)22(21)6-9-2-3-9/h4-5,7,9,13H,2-3,6H2,1H3.
What are the key properties of 1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole?
1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole has a molecular weight of 329.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclopropylmethylsulfinyl)-2-fluoro-4-methylphenyl]-3-(difluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 58152684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).