(3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide

C10H15N5O2 — CID 175902882

IUPAC(3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide
SMILESO=C1CCNC[C@@H](C(=O)NCc2cn[nH]n2)C1
InChIInChI=1S/C10H15N5O2/c16-9-1-2-11-4-7(3-9)10(17)12-5-8-6-13-15-14-8/h6-7,11H,1-5H2,(H,12,17)(H,13,14,15)/t7-/m0/s1
InChIKeyBELRAAVWICUNFR-ZETCQYMHSA-N
MW237.26 g/mol
LogP-1.01
Rot. Bonds3

About (3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide

(3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide (PubChem CID 175902882) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is (3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide
PubChem CID175902882
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name(3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide
SMILESO=C1CCNC[C@@H](C(=O)NCc2cn[nH]n2)C1
InChIInChI=1S/C10H15N5O2/c16-9-1-2-11-4-7(3-9)10(17)12-5-8-6-13-15-14-8/h6-7,11H,1-5H2,(H,12,17)(H,13,14,15)/t7-/m0/s1
InChIKeyBELRAAVWICUNFR-ZETCQYMHSA-N
XLogP-1.01
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2H-triazol-4-ylmethyl)cyclopent-3-ene-1-carboxamide
CID 131204421
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(2H-triazol-4-ylmethyl)cyclohexane-1-carboxamide
CID 118248281
N-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 63006041
1-(5-methyl-2-pyridinyl)-N-(2H-triazol-4-ylmethyl)piperidine-4-carboxamide
CID 75494567
N-(1H-pyrazol-4-ylmethyl)piperidine-3-carboxamide
CID 61000515
(3S)-N-(1H-pyrazol-5-ylmethyl)pyrrolidine-3-carboxamide
CID 94916818
(3S)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
CID 94916816
N-(pyridazin-3-ylmethyl)azetidine-3-carboxamide
CID 106896192
(3R)-N-(pyridazin-3-ylmethyl)piperidine-3-carboxamide
CID 106896121
2-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 83193579
N-[(6-bromo-2-pyridinyl)methyl]piperidine-3-carboxamide
CID 126623972
(3R)-N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 114255871

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide?
The IUPAC name of (3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide (CID 175902882) is (3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide is O=C1CCNC[C@@H](C(=O)NCc2cn[nH]n2)C1.
What is the InChIKey of (3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide?
The InChIKey is BELRAAVWICUNFR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N5O2/c16-9-1-2-11-4-7(3-9)10(17)12-5-8-6-13-15-14-8/h6-7,11H,1-5H2,(H,12,17)(H,13,14,15)/t7-/m0/s1.
What are the key properties of (3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide?
(3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide has a molecular weight of 237.26 g/mol, XLogP of -1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-N-(2H-triazol-4-ylmethyl)azepane-3-carboxamide is sourced from PubChem (CID 175902882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).