N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide

C14H17ClN4O2 — CID 174727843

IUPACN-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
SMILESCCCCNC(=O)Cc1n[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN4O2/c1-2-3-7-16-13(20)9-12-17-18-14(21)19(12)11-6-4-5-10(15)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,20)(H,18,21)
InChIKeyHYSXKKDPKZOERW-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.67
Rot. Bonds6

About N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide

N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 174727843) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID174727843
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide
SMILESCCCCNC(=O)Cc1n[nH]c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN4O2/c1-2-3-7-16-13(20)9-12-17-18-14(21)19(12)11-6-4-5-10(15)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,20)(H,18,21)
InChIKeyHYSXKKDPKZOERW-UHFFFAOYSA-N
XLogP1.67
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetic acid
CID 90370544
3-(1-aminopropyl)-4-(3-chlorophenyl)-1H-1,2,4-triazol-5-one
CID 102654956
4-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42734479
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
3-butyl-4-(3-methoxyphenyl)-1H-1,2,4-triazol-5-one
CID 50956867
3-octyl-4-phenyl-1H-1,2,4-triazol-5-one
CID 101266229
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
4-(3-chlorophenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)-1H-1,2,4-triazol-5-one
CID 50968926
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 42734464
1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 4301084
N-butyl-2-[2-(2,4-dichlorophenyl)ethylamino]acetamide
CID 60672273
4-(3-chlorophenyl)-3-(1-ethoxypropyl)-1H-1,2,4-triazol-5-one
CID 50950866

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide (CID 174727843) is N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide is CCCCNC(=O)Cc1n[nH]c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is HYSXKKDPKZOERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-2-3-7-16-13(20)9-12-17-18-14(21)19(12)11-6-4-5-10(15)8-11/h4-6,8H,2-3,7,9H2,1H3,(H,16,20)(H,18,21).
What are the key properties of N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide?
N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 308.77 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(3-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 174727843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).