N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide

C17H23N5O — CID 46958365

IUPACN-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)Nc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C17H23N5O/c23-17(12-22-14-18-13-19-22)20-16-7-5-15(6-8-16)11-21-9-3-1-2-4-10-21/h5-8,13-14H,1-4,9-12H2,(H,20,23)
InChIKeyWTJYIKHSOWYDLP-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.29
Rot. Bonds5

About N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide

N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 46958365) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID46958365
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cncn1)Nc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C17H23N5O/c23-17(12-22-14-18-13-19-22)20-16-7-5-15(6-8-16)11-21-9-3-1-2-4-10-21/h5-8,13-14H,1-4,9-12H2,(H,20,23)
InChIKeyWTJYIKHSOWYDLP-UHFFFAOYSA-N
XLogP2.29
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[2-(1,2,4-triazol-1-yl)acetyl]amino]phenyl]propanoic acid
CID 115339379
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
2-cyclopentyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 86928588
3-bromo-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 108739357
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
N-[4-(piperidin-1-ylmethyl)phenyl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 46976904
N-[4-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 3292281
N-(3-chloro-4-hydroxyphenyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 64788698
4-hydroxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79200789
2-(cyclopropylamino)-N-[4-(piperidin-1-ylmethyl)phenyl]acetamide
CID 43816897
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
2,2-difluoro-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 103602575

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide (CID 46958365) is N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide is O=C(Cn1cncn1)Nc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is WTJYIKHSOWYDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c23-17(12-22-14-18-13-19-22)20-16-7-5-15(6-8-16)11-21-9-3-1-2-4-10-21/h5-8,13-14H,1-4,9-12H2,(H,20,23).
What are the key properties of N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide?
N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 313.41 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylmethyl)phenyl]-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 46958365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).