1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C15H18F3N5O2 — CID 144992720

IUPAC1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESNCCCCn1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C15H18F3N5O2/c16-15(17,18)25-12-5-3-4-11(8-12)9-20-14(24)13-10-23(22-21-13)7-2-1-6-19/h3-5,8,10H,1-2,6-7,9,19H2,(H,20,24)
InChIKeyWAKWDQDYILQFCU-UHFFFAOYSA-N
MW357.34 g/mol
LogP1.85
Rot. Bonds8

About 1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 144992720) has the molecular formula C15H18F3N5O2 and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID144992720
Molecular FormulaC15H18F3N5O2
Molecular Weight357.34 g/mol
Exact Mass357.14
IUPAC Name1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESNCCCCn1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C15H18F3N5O2/c16-15(17,18)25-12-5-3-4-11(8-12)9-20-14(24)13-10-23(22-21-13)7-2-1-6-19/h3-5,8,10H,1-2,6-7,9,19H2,(H,20,24)
InChIKeyWAKWDQDYILQFCU-UHFFFAOYSA-N
XLogP1.85
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 154982545
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
CID 118627238
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 70763522
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl 3-(methoxymethyl)benzoate
CID 131999319
1-[4-[4-[(2-cyclopropylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646594
1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640564
1-[4-[2-oxo-4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622128
5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118653268
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646581
1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide
CID 144992744
2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate
CID 146527248

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 144992720) is 1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is NCCCCn1cc(C(=O)NCc2cccc(OC(F)(F)F)c2)nn1.
What is the InChIKey of 1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is WAKWDQDYILQFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O2/c16-15(17,18)25-12-5-3-4-11(8-12)9-20-14(24)13-10-23(22-21-13)7-2-1-6-19/h3-5,8,10H,1-2,6-7,9,19H2,(H,20,24).
What are the key properties of 1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 357.34 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 144992720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).