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

C19H15F6N5OS — CID 139360487

IUPACN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H15F6N5OS/c1-10(32-17-29-26-9-30(17)2)11-4-3-5-13(6-11)27-16(31)14-7-12(18(20,21)22)8-15(28-14)19(23,24)25/h3-10H,1-2H3,(H,27,31)/t10-/m0/s1
InChIKeyRWKDNALMEDWOOP-JTQLQIEISA-N
MW475.42 g/mol
LogP5.35
Rot. Bonds5

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

N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 139360487) has the molecular formula C19H15F6N5OS and a molecular weight of 475.42 g/mol. Its IUPAC name is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide
PubChem CID139360487
Molecular FormulaC19H15F6N5OS
Molecular Weight475.42 g/mol
Exact Mass475.09
IUPAC NameN-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H15F6N5OS/c1-10(32-17-29-26-9-30(17)2)11-4-3-5-13(6-11)27-16(31)14-7-12(18(20,21)22)8-15(28-14)19(23,24)25/h3-10H,1-2H3,(H,27,31)/t10-/m0/s1
InChIKeyRWKDNALMEDWOOP-JTQLQIEISA-N
XLogP5.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-(3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-6-(trifluoromethyl)picolinamide
CID 139360724
2-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrimidine-4-carboxamide
CID 139360895
4-cyclopropyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139349881
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139350163
6-methylsulfonyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]pyridine-2-carboxamide
CID 139350696
N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139350740
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 139360306
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-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 139360328
6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyrazine-2-carboxamide
CID 139360333
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
CID 139360486
6-cyclopropyl-5-methyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360495

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide (CID 139360487) is N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is RWKDNALMEDWOOP-JTQLQIEISA-N. The full InChI is InChI=1S/C19H15F6N5OS/c1-10(32-17-29-26-9-30(17)2)11-4-3-5-13(6-11)27-16(31)14-7-12(18(20,21)22)8-15(28-14)19(23,24)25/h3-10H,1-2H3,(H,27,31)/t10-/m0/s1.
What are the key properties of N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide?
N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 475.42 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-4,6-bis(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 139360487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).