2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid

C15H13F3N6O3 — CID 90203685

IUPAC2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid
SMILESN#CC(NC(=O)c1cn(CCNC(=O)O)nn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13F3N6O3/c16-15(17,18)10-3-1-9(2-4-10)11(7-19)21-13(25)12-8-24(23-22-12)6-5-20-14(26)27/h1-4,8,11,20H,5-6H2,(H,21,25)(H,26,27)
InChIKeyZHASBLPTSAPSIJ-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.56
Rot. Bonds6

About 2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid

2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid (PubChem CID 90203685) has the molecular formula C15H13F3N6O3 and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid
PubChem CID90203685
Molecular FormulaC15H13F3N6O3
Molecular Weight382.30 g/mol
Exact Mass382.10
IUPAC Name2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid
SMILESN#CC(NC(=O)c1cn(CCNC(=O)O)nn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H13F3N6O3/c16-15(17,18)10-3-1-9(2-4-10)11(7-19)21-13(25)12-8-24(23-22-12)6-5-20-14(26)27/h1-4,8,11,20H,5-6H2,(H,21,25)(H,26,27)
InChIKeyZHASBLPTSAPSIJ-UHFFFAOYSA-N
XLogP1.56
TPSA132.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid?
The IUPAC name of 2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid (CID 90203685) is 2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid?
The canonical SMILES for 2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid is N#CC(NC(=O)c1cn(CCNC(=O)O)nn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid?
The InChIKey is ZHASBLPTSAPSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O3/c16-15(17,18)10-3-1-9(2-4-10)11(7-19)21-13(25)12-8-24(23-22-12)6-5-20-14(26)27/h1-4,8,11,20H,5-6H2,(H,21,25)(H,26,27).
What are the key properties of 2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid?
2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid has a molecular weight of 382.30 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[cyano-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]triazol-1-yl]ethylcarbamic acid is sourced from PubChem (CID 90203685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).