N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C19H15F6N5O2S — CID 139350415

IUPACN-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(Sc1nncn1C)c1ccc(OC(F)(F)F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H15F6N5O2S/c1-10(33-17-29-26-9-30(17)2)11-6-7-14(32-19(23,24)25)13(8-11)28-16(31)12-4-3-5-15(27-12)18(20,21)22/h3-10H,1-2H3,(H,28,31)
InChIKeyVCLFWUDARKICCN-UHFFFAOYSA-N
MW491.42 g/mol
LogP5.23
Rot. Bonds6

About N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 139350415) has the molecular formula C19H15F6N5O2S and a molecular weight of 491.42 g/mol. Its IUPAC name is N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID139350415
Molecular FormulaC19H15F6N5O2S
Molecular Weight491.42 g/mol
Exact Mass491.09
IUPAC NameN-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(Sc1nncn1C)c1ccc(OC(F)(F)F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H15F6N5O2S/c1-10(33-17-29-26-9-30(17)2)11-6-7-14(32-19(23,24)25)13(8-11)28-16(31)12-4-3-5-15(27-12)18(20,21)22/h3-10H,1-2H3,(H,28,31)
InChIKeyVCLFWUDARKICCN-UHFFFAOYSA-N
XLogP5.23
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139360320
6-cyclopropyl-5-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360503
1-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
CID 139360746
6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360898
N-[2-methyl-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-7-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 165378796
N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139349750
6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 139360802
6-ethoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139361177
N-(2-methoxy-5-(trifluoromethyl)phenyl)-6-(1H-1,2,4-triazol-1-yl)pyridazine-3-carboxamide
CID 71805125
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(4-methoxyphenyl)sulfanyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
CID 76902784
2-{[4-Allyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 1973294
2-((4-Ethyl-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2024093

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 139350415) is N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(Sc1nncn1C)c1ccc(OC(F)(F)F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is VCLFWUDARKICCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N5O2S/c1-10(33-17-29-26-9-30(17)2)11-6-7-14(32-19(23,24)25)13(8-11)28-16(31)12-4-3-5-15(27-12)18(20,21)22/h3-10H,1-2H3,(H,28,31).
What are the key properties of N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 491.42 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 139350415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).