N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide

C18H24FN5O2 — CID 46993152

IUPACN-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide
SMILESCCCn1cnnc1CN(C)C(=O)CCC(=O)Nc1cc(C)ccc1F
InChIInChI=1S/C18H24FN5O2/c1-4-9-24-12-20-22-16(24)11-23(3)18(26)8-7-17(25)21-15-10-13(2)5-6-14(15)19/h5-6,10,12H,4,7-9,11H2,1-3H3,(H,21,25)
InChIKeyKWKDVVWSVSKGLU-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.51
Rot. Bonds8

About N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide

N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide (PubChem CID 46993152) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide.

Molecular Properties

Compound NameN-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide
PubChem CID46993152
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC NameN-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide
SMILESCCCn1cnnc1CN(C)C(=O)CCC(=O)Nc1cc(C)ccc1F
InChIInChI=1S/C18H24FN5O2/c1-4-9-24-12-20-22-16(24)11-23(3)18(26)8-7-17(25)21-15-10-13(2)5-6-14(15)19/h5-6,10,12H,4,7-9,11H2,1-3H3,(H,21,25)
InChIKeyKWKDVVWSVSKGLU-UHFFFAOYSA-N
XLogP2.51
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide?
The IUPAC name of N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide (CID 46993152) is N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide.
What is the SMILES notation for N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide?
The canonical SMILES for N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide is CCCn1cnnc1CN(C)C(=O)CCC(=O)Nc1cc(C)ccc1F.
What is the InChIKey of N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide?
The InChIKey is KWKDVVWSVSKGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-4-9-24-12-20-22-16(24)11-23(3)18(26)8-7-17(25)21-15-10-13(2)5-6-14(15)19/h5-6,10,12H,4,7-9,11H2,1-3H3,(H,21,25).
What are the key properties of N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide?
N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide has a molecular weight of 361.42 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanediamide is sourced from PubChem (CID 46993152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).