3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide

C11H16FN7O2 — CID 146527712

IUPAC3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide
SMILESCNC(=O)C1=CN(CC(F)CCn2cc(C=O)nn2)NN1
InChIInChI=1S/C11H16FN7O2/c1-13-11(21)10-6-19(17-15-10)4-8(12)2-3-18-5-9(7-20)14-16-18/h5-8,15,17H,2-4H2,1H3,(H,13,21)
InChIKeyDEEZTABEITYXFW-UHFFFAOYSA-N
MW297.29 g/mol
LogP-1.27
Rot. Bonds7

About 3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide

3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide (PubChem CID 146527712) has the molecular formula C11H16FN7O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide
PubChem CID146527712
Molecular FormulaC11H16FN7O2
Molecular Weight297.29 g/mol
Exact Mass297.13
IUPAC Name3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide
SMILESCNC(=O)C1=CN(CC(F)CCn2cc(C=O)nn2)NN1
InChIInChI=1S/C11H16FN7O2/c1-13-11(21)10-6-19(17-15-10)4-8(12)2-3-18-5-9(7-20)14-16-18/h5-8,15,17H,2-4H2,1H3,(H,13,21)
InChIKeyDEEZTABEITYXFW-UHFFFAOYSA-N
XLogP-1.27
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide?
The IUPAC name of 3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide (CID 146527712) is 3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide.
What is the SMILES notation for 3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide?
The canonical SMILES for 3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide is CNC(=O)C1=CN(CC(F)CCn2cc(C=O)nn2)NN1.
What is the InChIKey of 3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide?
The InChIKey is DEEZTABEITYXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN7O2/c1-13-11(21)10-6-19(17-15-10)4-8(12)2-3-18-5-9(7-20)14-16-18/h5-8,15,17H,2-4H2,1H3,(H,13,21).
What are the key properties of 3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide?
3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide has a molecular weight of 297.29 g/mol, XLogP of -1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-methyl-1,2-dihydrotriazole-5-carboxamide is sourced from PubChem (CID 146527712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).