4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile

C15H13F3N4S — CID 75501807

IUPAC4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nnc(CSc2ccc(C#N)c(C(F)(F)F)c2)n1C1CC1
InChIInChI=1S/C15H13F3N4S/c1-9-20-21-14(22(9)11-3-4-11)8-23-12-5-2-10(7-19)13(6-12)15(16,17)18/h2,5-6,11H,3-4,8H2,1H3
InChIKeyMQXVWZMSNBDWGW-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.10
Rot. Bonds4

About 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile

4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 75501807) has the molecular formula C15H13F3N4S and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
PubChem CID75501807
Molecular FormulaC15H13F3N4S
Molecular Weight338.36 g/mol
Exact Mass338.08
IUPAC Name4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nnc(CSc2ccc(C#N)c(C(F)(F)F)c2)n1C1CC1
InChIInChI=1S/C15H13F3N4S/c1-9-20-21-14(22(9)11-3-4-11)8-23-12-5-2-10(7-19)13(6-12)15(16,17)18/h2,5-6,11H,3-4,8H2,1H3
InChIKeyMQXVWZMSNBDWGW-UHFFFAOYSA-N
XLogP4.10
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile (CID 75501807) is 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile is Cc1nnc(CSc2ccc(C#N)c(C(F)(F)F)c2)n1C1CC1.
What is the InChIKey of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MQXVWZMSNBDWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4S/c1-9-20-21-14(22(9)11-3-4-11)8-23-12-5-2-10(7-19)13(6-12)15(16,17)18/h2,5-6,11H,3-4,8H2,1H3.
What are the key properties of 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile?
4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 338.36 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 75501807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).