1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide

C22H20F6N8O5 — CID 161038582

IUPAC1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNCc1ccc(OC(F)(F)F)cc1.O=C(NCc1ccc(OC(F)(F)F)cc1)c1ncn[nH]1.O=C(O)c1ncn[nH]1
InChIInChI=1S/C11H9F3N4O2.C8H8F3NO.C3H3N3O2/c12-11(13,14)20-8-3-1-7(2-4-8)5-15-10(19)9-16-6-17-18-9;9-8(10,11)13-7-3-1-6(5-12)2-4-7;7-3(8)2-4-1-5-6-2/h1-4,6H,5H2,(H,15,19)(H,16,17,18);1-4H,5,12H2;1H,(H,7,8)(H,4,5,6)
InChIKeyUAOUGULCCBNDAW-UHFFFAOYSA-N
MW590.44 g/mol
LogP3.18
Rot. Bonds7

About 1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide

1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 161038582) has the molecular formula C22H20F6N8O5 and a molecular weight of 590.44 g/mol. Its IUPAC name is 1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID161038582
Molecular FormulaC22H20F6N8O5
Molecular Weight590.44 g/mol
Exact Mass590.15
IUPAC Name1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNCc1ccc(OC(F)(F)F)cc1.O=C(NCc1ccc(OC(F)(F)F)cc1)c1ncn[nH]1.O=C(O)c1ncn[nH]1
InChIInChI=1S/C11H9F3N4O2.C8H8F3NO.C3H3N3O2/c12-11(13,14)20-8-3-1-7(2-4-8)5-15-10(19)9-16-6-17-18-9;9-8(10,11)13-7-3-1-6(5-12)2-4-7;7-3(8)2-4-1-5-6-2/h1-4,6H,5H2,(H,15,19)(H,16,17,18);1-4H,5,12H2;1H,(H,7,8)(H,4,5,6)
InChIKeyUAOUGULCCBNDAW-UHFFFAOYSA-N
XLogP3.18
TPSA194.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.44
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide (CID 161038582) is 1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide is NCc1ccc(OC(F)(F)F)cc1.O=C(NCc1ccc(OC(F)(F)F)cc1)c1ncn[nH]1.O=C(O)c1ncn[nH]1.
What is the InChIKey of 1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is UAOUGULCCBNDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2.C8H8F3NO.C3H3N3O2/c12-11(13,14)20-8-3-1-7(2-4-8)5-15-10(19)9-16-6-17-18-9;9-8(10,11)13-7-3-1-6(5-12)2-4-7;7-3(8)2-4-1-5-6-2/h1-4,6H,5H2,(H,15,19)(H,16,17,18);1-4H,5,12H2;1H,(H,7,8)(H,4,5,6).
What are the key properties of 1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide?
1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 590.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazole-5-carboxylic acid;[4-(trifluoromethoxy)phenyl]methanamine;N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 161038582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).