2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide

C17H17ClN6O — CID 43831814

IUPAC2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cc1n[nH]c(CNc2ccc(Cl)cc2)n1)NCc1ccncc1
InChIInChI=1S/C17H17ClN6O/c18-13-1-3-14(4-2-13)20-11-16-22-15(23-24-16)9-17(25)21-10-12-5-7-19-8-6-12/h1-8,20H,9-11H2,(H,21,25)(H,22,23,24)
InChIKeyFSVYCQPFFWPNHF-UHFFFAOYSA-N
MW356.82 g/mol
LogP2.32
Rot. Bonds7

About 2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide

2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 43831814) has the molecular formula C17H17ClN6O and a molecular weight of 356.82 g/mol. Its IUPAC name is 2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide
PubChem CID43831814
Molecular FormulaC17H17ClN6O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide
SMILESO=C(Cc1n[nH]c(CNc2ccc(Cl)cc2)n1)NCc1ccncc1
InChIInChI=1S/C17H17ClN6O/c18-13-1-3-14(4-2-13)20-11-16-22-15(23-24-16)9-17(25)21-10-12-5-7-19-8-6-12/h1-8,20H,9-11H2,(H,21,25)(H,22,23,24)
InChIKeyFSVYCQPFFWPNHF-UHFFFAOYSA-N
XLogP2.32
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.82
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[5-[(4-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 43831805
2-(5-benzyl-1H-1,2,4-triazol-3-yl)-N-(4-chlorophenyl)acetamide
CID 53168881
2-(4,5-dichloro-6-oxo-1H-pyridazin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 91403681
2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53168923
N-[(4-chlorophenyl)methyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4822899
N-[(4-chlorophenyl)methyl]-2-(1H-imidazol-5-yl)acetamide
CID 110684075
4-chloro-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 43840023
2-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-(3,5-difluorophenyl)acetamide
CID 53168947
3,5-dichloro-N-(pyridin-4-ylmethyl)aniline
CID 964331
2-phenyl-N-[4-(pyridin-4-ylmethylamino)phenyl]acetamide
CID 112983139
2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 43832908
4-chloro-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18567945

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The IUPAC name of 2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide (CID 43831814) is 2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide is O=C(Cc1n[nH]c(CNc2ccc(Cl)cc2)n1)NCc1ccncc1.
What is the InChIKey of 2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
The InChIKey is FSVYCQPFFWPNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O/c18-13-1-3-14(4-2-13)20-11-16-22-15(23-24-16)9-17(25)21-10-12-5-7-19-8-6-12/h1-8,20H,9-11H2,(H,21,25)(H,22,23,24).
What are the key properties of 2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide?
2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 356.82 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chloroanilino)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 43831814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).