1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C18H20F3N7O3 — CID 154982545

IUPAC1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCn2cc(CO)nn2)nn1
InChIInChI=1S/C18H20F3N7O3/c19-18(20,21)31-15-5-3-4-13(8-15)9-22-17(30)16-11-28(26-24-16)7-2-1-6-27-10-14(12-29)23-25-27/h3-5,8,10-11,29H,1-2,6-7,9,12H2,(H,22,30)
InChIKeyTVCNMPLGIPORMH-UHFFFAOYSA-N
MW439.40 g/mol
LogP1.67
Rot. Bonds10

About 1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 154982545) has the molecular formula C18H20F3N7O3 and a molecular weight of 439.40 g/mol. Its IUPAC name is 1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID154982545
Molecular FormulaC18H20F3N7O3
Molecular Weight439.40 g/mol
Exact Mass439.16
IUPAC Name1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCn2cc(CO)nn2)nn1
InChIInChI=1S/C18H20F3N7O3/c19-18(20,21)31-15-5-3-4-13(8-15)9-22-17(30)16-11-28(26-24-16)7-2-1-6-27-10-14(12-29)23-25-27/h3-5,8,10-11,29H,1-2,6-7,9,12H2,(H,22,30)
InChIKeyTVCNMPLGIPORMH-UHFFFAOYSA-N
XLogP1.67
TPSA119.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 144992720
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
CID 118627238
1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640564
1-[4-[4-[(2-cyclopropylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646594
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl 3-(methoxymethyl)benzoate
CID 131999319
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
2-methylpropyl N-[[1-[4-[4-[[3-(1-fluoro-1-iodoethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazol-4-yl]methyl]carbamate
CID 146527248
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 70763522
N-[(5-methyl-2-pyridinyl)methyl]-1-[4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 139461027

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 154982545) is 1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCn2cc(CO)nn2)nn1.
What is the InChIKey of 1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is TVCNMPLGIPORMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O3/c19-18(20,21)31-15-5-3-4-13(8-15)9-22-17(30)16-11-28(26-24-16)7-2-1-6-27-10-14(12-29)23-25-27/h3-5,8,10-11,29H,1-2,6-7,9,12H2,(H,22,30).
What are the key properties of 1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 439.40 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 154982545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).