1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide

C11H16FN7O — CID 146527025

IUPAC1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C)nn2)nn1
InChIInChI=1S/C11H16FN7O/c1-8-5-19(16-14-8)6-9(12)3-4-18-7-10(15-17-18)11(20)13-2/h5,7,9H,3-4,6H2,1-2H3,(H,13,20)
InChIKeyCVJAOPAYLXMORS-UHFFFAOYSA-N
MW281.30 g/mol
LogP-0.03
Rot. Bonds6

About 1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide

1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide (PubChem CID 146527025) has the molecular formula C11H16FN7O and a molecular weight of 281.30 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide
PubChem CID146527025
Molecular FormulaC11H16FN7O
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide
SMILESCNC(=O)c1cn(CCC(F)Cn2cc(C)nn2)nn1
InChIInChI=1S/C11H16FN7O/c1-8-5-19(16-14-8)6-9(12)3-4-18-7-10(15-17-18)11(20)13-2/h5,7,9H,3-4,6H2,1-2H3,(H,13,20)
InChIKeyCVJAOPAYLXMORS-UHFFFAOYSA-N
XLogP-0.03
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide (CID 146527025) is 1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CCC(F)Cn2cc(C)nn2)nn1.
What is the InChIKey of 1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide?
The InChIKey is CVJAOPAYLXMORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN7O/c1-8-5-19(16-14-8)6-9(12)3-4-18-7-10(15-17-18)11(20)13-2/h5,7,9H,3-4,6H2,1-2H3,(H,13,20).
What are the key properties of 1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide?
1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide has a molecular weight of 281.30 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methyltriazol-1-yl)butyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 146527025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).