N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C16H12F3N5OS — CID 134026705

IUPACN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C16H12F3N5OS/c1-24-9-21-23-15(24)26-12-5-3-11(4-6-12)22-14(25)10-2-7-13(20-8-10)16(17,18)19/h2-9H,1H3,(H,22,25)
InChIKeyJUBKNAHYGUGNMG-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.63
Rot. Bonds4

About N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 134026705) has the molecular formula C16H12F3N5OS and a molecular weight of 379.37 g/mol. Its IUPAC name is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID134026705
Molecular FormulaC16H12F3N5OS
Molecular Weight379.37 g/mol
Exact Mass379.07
IUPAC NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C16H12F3N5OS/c1-24-9-21-23-15(24)26-12-5-3-11(4-6-12)22-14(25)10-2-7-13(20-8-10)16(17,18)19/h2-9H,1H3,(H,22,25)
InChIKeyJUBKNAHYGUGNMG-UHFFFAOYSA-N
XLogP3.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 134026705) is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is Cn1cnnc1Sc1ccc(NC(=O)c2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is JUBKNAHYGUGNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5OS/c1-24-9-21-23-15(24)26-12-5-3-11(4-6-12)22-14(25)10-2-7-13(20-8-10)16(17,18)19/h2-9H,1H3,(H,22,25).
What are the key properties of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 379.37 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 134026705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).