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

C8H13ClN4O — CID 64530629

IUPAC3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
SMILESO=C(CCCl)NCCCc1ncn[nH]1
InChIInChI=1S/C8H13ClN4O/c9-4-3-8(14)10-5-1-2-7-11-6-12-13-7/h6H,1-5H2,(H,10,14)(H,11,12,13)
InChIKeySFDHFVBADHOTIN-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.48
Rot. Bonds6

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

3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide (PubChem CID 64530629) has the molecular formula C8H13ClN4O and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
PubChem CID64530629
Molecular FormulaC8H13ClN4O
Molecular Weight216.67 g/mol
Exact Mass216.08
IUPAC Name3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
SMILESO=C(CCCl)NCCCc1ncn[nH]1
InChIInChI=1S/C8H13ClN4O/c9-4-3-8(14)10-5-1-2-7-11-6-12-13-7/h6H,1-5H2,(H,10,14)(H,11,12,13)
InChIKeySFDHFVBADHOTIN-UHFFFAOYSA-N
XLogP0.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.48
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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Related Compounds

4-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 79192690
4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 79001382
6-acetamido-N-[3-(1H-1,2,4-triazol-5-yl)propyl]hexanamide
CID 64547268
2-(4-chlorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64517612
3-(4-fluorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548082
2-(cyclopropylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64531149
2-(4-methylphenyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548489
4-amino-4-phenyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64530541
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]dodecanamide
CID 65426736
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
3-piperidin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64531341
2-(3-amino-1,2,4-triazol-1-yl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64518741

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The IUPAC name of 3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide (CID 64530629) is 3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide.
What is the SMILES notation for 3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The canonical SMILES for 3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide is O=C(CCCl)NCCCc1ncn[nH]1.
What is the InChIKey of 3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
The InChIKey is SFDHFVBADHOTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4O/c9-4-3-8(14)10-5-1-2-7-11-6-12-13-7/h6H,1-5H2,(H,10,14)(H,11,12,13).
What are the key properties of 3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide?
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide has a molecular weight of 216.67 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide is sourced from PubChem (CID 64530629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).