N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C11H16N6O2 — CID 137043803

IUPACN-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCCC[C@H](NC(=O)c1n[nH]c(=O)[nH]1)c1nccn1C
InChIInChI=1S/C11H16N6O2/c1-3-4-7(9-12-5-6-17(9)2)13-10(18)8-14-11(19)16-15-8/h5-7H,3-4H2,1-2H3,(H,13,18)(H2,14,15,16,19)/t7-/m0/s1
InChIKeyCBEABIQOCMEIDP-ZETCQYMHSA-N
MW264.29 g/mol
LogP0.10
Rot. Bonds5

About N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 137043803) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID137043803
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC NameN-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCCC[C@H](NC(=O)c1n[nH]c(=O)[nH]1)c1nccn1C
InChIInChI=1S/C11H16N6O2/c1-3-4-7(9-12-5-6-17(9)2)13-10(18)8-14-11(19)16-15-8/h5-7H,3-4H2,1-2H3,(H,13,18)(H2,14,15,16,19)/t7-/m0/s1
InChIKeyCBEABIQOCMEIDP-ZETCQYMHSA-N
XLogP0.10
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 137043803) is N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is CCC[C@H](NC(=O)c1n[nH]c(=O)[nH]1)c1nccn1C.
What is the InChIKey of N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is CBEABIQOCMEIDP-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16N6O2/c1-3-4-7(9-12-5-6-17(9)2)13-10(18)8-14-11(19)16-15-8/h5-7H,3-4H2,1-2H3,(H,13,18)(H2,14,15,16,19)/t7-/m0/s1.
What are the key properties of N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 264.29 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-methylimidazol-2-yl)butyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137043803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).