N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide

C12H21N5O — CID 47253016

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
SMILESCCn1cnnc1CNC(=O)N1CCCCCC1
InChIInChI=1S/C12H21N5O/c1-2-16-10-14-15-11(16)9-13-12(18)17-7-5-3-4-6-8-17/h10H,2-9H2,1H3,(H,13,18)
InChIKeyPILYOQLINXVZIZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.38
Rot. Bonds3

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide (PubChem CID 47253016) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
PubChem CID47253016
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
SMILESCCn1cnnc1CNC(=O)N1CCCCCC1
InChIInChI=1S/C12H21N5O/c1-2-16-10-14-15-11(16)9-13-12(18)17-7-5-3-4-6-8-17/h10H,2-9H2,1H3,(H,13,18)
InChIKeyPILYOQLINXVZIZ-UHFFFAOYSA-N
XLogP1.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide 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

1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylbutan-2-yl)urea
CID 47218838
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpiperidine-1-carboxamide
CID 47252889
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 47252995
4-(azepan-1-ylmethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 53505211
4-acetyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxamide
CID 53505697
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylpiperazine-1-carboxamide
CID 71892917
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(2-methylpropyl)piperazine-1-carboxamide
CID 71892920
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
CID 71892934
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-(2-pyrrolidin-1-ylethyl)urea
CID 71893996
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 71894045
1-[3-(Azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71894068
4-(diethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 72153018

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide (CID 47253016) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide is CCn1cnnc1CNC(=O)N1CCCCCC1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
The InChIKey is PILYOQLINXVZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-2-16-10-14-15-11(16)9-13-12(18)17-7-5-3-4-6-8-17/h10H,2-9H2,1H3,(H,13,18).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 47253016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).