5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C18H14F3N5O2S — CID 86876244

IUPAC5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)c1ccc(NC(=O)C2CC2)s1
InChIInChI=1S/C18H14F3N5O2S/c19-18(20,21)12-7-11(3-4-13(12)26-9-22-8-23-26)24-17(28)14-5-6-15(29-14)25-16(27)10-1-2-10/h3-10H,1-2H2,(H,24,28)(H,25,27)
InChIKeyQJEWXCIBZWPEFW-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.95
Rot. Bonds5

About 5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide

5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 86876244) has the molecular formula C18H14F3N5O2S and a molecular weight of 421.40 g/mol. Its IUPAC name is 5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID86876244
Molecular FormulaC18H14F3N5O2S
Molecular Weight421.40 g/mol
Exact Mass421.08
IUPAC Name5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)c1ccc(NC(=O)C2CC2)s1
InChIInChI=1S/C18H14F3N5O2S/c19-18(20,21)12-7-11(3-4-13(12)26-9-22-8-23-26)24-17(28)14-5-6-15(29-14)25-16(27)10-1-2-10/h3-10H,1-2H2,(H,24,28)(H,25,27)
InChIKeyQJEWXCIBZWPEFW-UHFFFAOYSA-N
XLogP3.95
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 126785668
4-imidazol-1-yl-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]benzamide
CID 166435239
5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 47066791
5-(cyclopropanecarbonylamino)-N-(3-methyl-4-thiomorpholin-4-ylphenyl)thiophene-2-carboxamide
CID 86876202
N-[5-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]thiophen-2-yl]cyclopropanecarboxamide
CID 86893779
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 71810832
5-(cyclopropanecarbonylamino)-N-(3,4-dipropoxyphenyl)thiophene-2-carboxamide
CID 24590454
5-(cyclopropanecarbonylamino)-N-propan-2-ylthiophene-2-carboxamide
CID 18135400
cis-(1S,2R)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 97314027
1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea
CID 124851627
1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide
CID 86834222
1-[(2-methoxyphenyl)methyl]-3-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]urea
CID 60614554

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 86876244) is 5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(-n2cncn2)c(C(F)(F)F)c1)c1ccc(NC(=O)C2CC2)s1.
What is the InChIKey of 5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is QJEWXCIBZWPEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2S/c19-18(20,21)12-7-11(3-4-13(12)26-9-22-8-23-26)24-17(28)14-5-6-15(29-14)25-16(27)10-1-2-10/h3-10H,1-2H2,(H,24,28)(H,25,27).
What are the key properties of 5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 421.40 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropanecarbonylamino)-N-[4-(1,2,4-triazol-1-yl)-3-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 86876244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).