2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide

C11H17ClN4O — CID 146085891

IUPAC2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide
SMILESCC(Cl)C(=O)NCCCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C11H17ClN4O/c1-7(12)11(17)13-6-2-3-9-14-10(16-15-9)8-4-5-8/h7-8H,2-6H2,1H3,(H,13,17)(H,14,15,16)
InChIKeySFSLAZRFSDCBJT-UHFFFAOYSA-N
MW256.74 g/mol
LogP1.36
Rot. Bonds6

About 2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide

2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide (PubChem CID 146085891) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is 2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide
PubChem CID146085891
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide
SMILESCC(Cl)C(=O)NCCCc1nc(C2CC2)n[nH]1
InChIInChI=1S/C11H17ClN4O/c1-7(12)11(17)13-6-2-3-9-14-10(16-15-9)8-4-5-8/h7-8H,2-6H2,1H3,(H,13,17)(H,14,15,16)
InChIKeySFSLAZRFSDCBJT-UHFFFAOYSA-N
XLogP1.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide?
The IUPAC name of 2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide (CID 146085891) is 2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide.
What is the SMILES notation for 2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide?
The canonical SMILES for 2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide is CC(Cl)C(=O)NCCCc1nc(C2CC2)n[nH]1.
What is the InChIKey of 2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide?
The InChIKey is SFSLAZRFSDCBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O/c1-7(12)11(17)13-6-2-3-9-14-10(16-15-9)8-4-5-8/h7-8H,2-6H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of 2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide?
2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide has a molecular weight of 256.74 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]propanamide is sourced from PubChem (CID 146085891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).