N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide

C10H15N5O2 — CID 167340053

IUPACN-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCN1CCCC[C@H](NC(=O)c2ncn[nH]2)C1=O
InChIInChI=1S/C10H15N5O2/c1-15-5-3-2-4-7(10(15)17)13-9(16)8-11-6-12-14-8/h6-7H,2-5H2,1H3,(H,13,16)(H,11,12,14)/t7-/m0/s1
InChIKeyJGZPGUHYSWLQQU-ZETCQYMHSA-N
MW237.26 g/mol
LogP-0.45
Rot. Bonds2

About N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide

N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 167340053) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID167340053
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC NameN-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCN1CCCC[C@H](NC(=O)c2ncn[nH]2)C1=O
InChIInChI=1S/C10H15N5O2/c1-15-5-3-2-4-7(10(15)17)13-9(16)8-11-6-12-14-8/h6-7H,2-5H2,1H3,(H,13,16)(H,11,12,14)/t7-/m0/s1
InChIKeyJGZPGUHYSWLQQU-ZETCQYMHSA-N
XLogP-0.45
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide (CID 167340053) is N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide is CN1CCCC[C@H](NC(=O)c2ncn[nH]2)C1=O.
What is the InChIKey of N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is JGZPGUHYSWLQQU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15N5O2/c1-15-5-3-2-4-7(10(15)17)13-9(16)8-11-6-12-14-8/h6-7H,2-5H2,1H3,(H,13,16)(H,11,12,14)/t7-/m0/s1.
What are the key properties of N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide?
N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 237.26 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-methyl-2-oxoazepan-3-yl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 167340053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).