3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide

C11H10F3N5O — CID 62881492

IUPAC3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C11H10F3N5O/c12-11(13,14)7-3-1-6(2-4-7)5-16-9(20)8-17-10(15)19-18-8/h1-4H,5H2,(H,16,20)(H3,15,17,18,19)
InChIKeyMXSQYDJMHLDQNB-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.34
Rot. Bonds3

About 3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62881492) has the molecular formula C11H10F3N5O and a molecular weight of 285.23 g/mol. Its IUPAC name is 3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62881492
Molecular FormulaC11H10F3N5O
Molecular Weight285.23 g/mol
Exact Mass285.08
IUPAC Name3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C11H10F3N5O/c12-11(13,14)7-3-1-6(2-4-7)5-16-9(20)8-17-10(15)19-18-8/h1-4H,5H2,(H,16,20)(H3,15,17,18,19)
InChIKeyMXSQYDJMHLDQNB-UHFFFAOYSA-N
XLogP1.34
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazole-5-carboxamide
CID 106176993
2-amino-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 60699275
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
4-bromo-5-propan-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 56560135
3-amino-N-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807337
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
3-phenyl-N-[[4-(1,2,2,2-tetrafluoroethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
CID 167958519
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 16757561
4-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 107028783
N-[[4-(trifluoromethyl)phenyl]methyl]cyclohepta[c]pyrazole-3-carboxamide
CID 68959282
3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62793855
2-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]-3H-1,3-thiazole-4-carboxamide
CID 71610520

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide (CID 62881492) is 3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NCc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is MXSQYDJMHLDQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5O/c12-11(13,14)7-3-1-6(2-4-7)5-16-9(20)8-17-10(15)19-18-8/h1-4H,5H2,(H,16,20)(H3,15,17,18,19).
What are the key properties of 3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 285.23 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62881492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).