3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide

C13H19ClN6O — CID 125437651

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide
SMILESCCC[C@H](NC(=O)CCc1nc(Cl)n[nH]1)c1nccn1C
InChIInChI=1S/C13H19ClN6O/c1-3-4-9(12-15-7-8-20(12)2)16-11(21)6-5-10-17-13(14)19-18-10/h7-9H,3-6H2,1-2H3,(H,16,21)(H,17,18,19)/t9-/m0/s1
InChIKeyPUMFVPJELXKRGT-VIFPVBQESA-N
MW310.79 g/mol
LogP1.78
Rot. Bonds7

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide

3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide (PubChem CID 125437651) has the molecular formula C13H19ClN6O and a molecular weight of 310.79 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide
PubChem CID125437651
Molecular FormulaC13H19ClN6O
Molecular Weight310.79 g/mol
Exact Mass310.13
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide
SMILESCCC[C@H](NC(=O)CCc1nc(Cl)n[nH]1)c1nccn1C
InChIInChI=1S/C13H19ClN6O/c1-3-4-9(12-15-7-8-20(12)2)16-11(21)6-5-10-17-13(14)19-18-10/h7-9H,3-6H2,1-2H3,(H,16,21)(H,17,18,19)/t9-/m0/s1
InChIKeyPUMFVPJELXKRGT-VIFPVBQESA-N
XLogP1.78
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-cyclobutyl-3-[1-(1-methylimidazol-2-yl)butyl]urea
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N-[(1R)-1-(1-methylimidazol-2-yl)butyl]-2-oxo-2-pyrrolidin-1-ylacetamide
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1-methyl-N-[1-(1-methylimidazol-2-yl)butyl]pyrazole-3-carboxamide
CID 122567737
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CID 97150643
3-methyl-N-[1-(1-methylimidazol-2-yl)butyl]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide (CID 125437651) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide is CCC[C@H](NC(=O)CCc1nc(Cl)n[nH]1)c1nccn1C.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide?
The InChIKey is PUMFVPJELXKRGT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19ClN6O/c1-3-4-9(12-15-7-8-20(12)2)16-11(21)6-5-10-17-13(14)19-18-10/h7-9H,3-6H2,1-2H3,(H,16,21)(H,17,18,19)/t9-/m0/s1.
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide has a molecular weight of 310.79 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-[(1S)-1-(1-methylimidazol-2-yl)butyl]propanamide is sourced from PubChem (CID 125437651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).