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

C12H21N5O — CID 53498860

IUPACN-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide
SMILESO=C(NCCCn1cncn1)N1CCCCCC1
InChIInChI=1S/C12H21N5O/c18-12(16-7-3-1-2-4-8-16)14-6-5-9-17-11-13-10-15-17/h10-11H,1-9H2,(H,14,18)
InChIKeySQTXWOIIXGDVCX-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.25
Rot. Bonds4

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

N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide (PubChem CID 53498860) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide
PubChem CID53498860
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC NameN-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide
SMILESO=C(NCCCn1cncn1)N1CCCCCC1
InChIInChI=1S/C12H21N5O/c18-12(16-7-3-1-2-4-8-16)14-6-5-9-17-11-13-10-15-17/h10-11H,1-9H2,(H,14,18)
InChIKeySQTXWOIIXGDVCX-UHFFFAOYSA-N
XLogP1.25
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[3-(1,2,4-triazol-1-yl)propyl]piperidine-1-carboxamide
CID 53498427
N-(2-cyclooctylethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
CID 121495008
N'-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 119114636
N-(3-hydroxypropyl)piperidine-1-carboxamide
CID 112725647
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-1-carboxamide
CID 115575262
(2R)-2-thiophen-3-yl-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 94057824
N-(3-hydroxypropyl)-4-(1,2,4-triazol-1-yl)butanamide
CID 110899828
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
1-piperidin-1-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 91779228
1-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-[3-(1,2,4-triazol-1-yl)propyl]urea
CID 97092342
(3R)-3-(4-fluorophenyl)-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 125131139
(2R)-2-(4-ethoxyphenyl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 94058325

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide?
The IUPAC name of N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide (CID 53498860) is N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide.
What is the SMILES notation for N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide?
The canonical SMILES for N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide is O=C(NCCCn1cncn1)N1CCCCCC1.
What is the InChIKey of N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide?
The InChIKey is SQTXWOIIXGDVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c18-12(16-7-3-1-2-4-8-16)14-6-5-9-17-11-13-10-15-17/h10-11H,1-9H2,(H,14,18).
What are the key properties of N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide?
N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,4-triazol-1-yl)propyl]azepane-1-carboxamide is sourced from PubChem (CID 53498860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).