2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole

C9H18ClN3 — CID 87804672

IUPAC2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
SMILESCCCCN1N=CN(Cl)C1CCC
InChIInChI=1S/C9H18ClN3/c1-3-5-7-13-9(6-4-2)12(10)8-11-13/h8-9H,3-7H2,1-2H3
InChIKeyWIFVIRVYUUBOFC-UHFFFAOYSA-N
MW203.72 g/mol
LogP2.63
Rot. Bonds5

About 2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole

2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole (PubChem CID 87804672) has the molecular formula C9H18ClN3 and a molecular weight of 203.72 g/mol. Its IUPAC name is 2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
PubChem CID87804672
Molecular FormulaC9H18ClN3
Molecular Weight203.72 g/mol
Exact Mass203.12
IUPAC Name2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
SMILESCCCCN1N=CN(Cl)C1CCC
InChIInChI=1S/C9H18ClN3/c1-3-5-7-13-9(6-4-2)12(10)8-11-13/h8-9H,3-7H2,1-2H3
InChIKeyWIFVIRVYUUBOFC-UHFFFAOYSA-N
XLogP2.63
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.72
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 87804341
2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole
CID 87803233
4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
CID 87804923
2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 87804627
2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole
CID 69388534
2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole
CID 87805097
2,3-dibutyl-4-(2-methylpropyl)-3H-1,2,4-triazole
CID 69382114
2-butyl-3-ethyl-4-propan-2-yl-3H-1,2,4-triazole
CID 69387208
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69382257
3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
CID 87803672
4-butyl-2-propan-2-yl-3-propyl-3H-1,2,4-triazole
CID 69385016

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole (CID 87804672) is 2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole is CCCCN1N=CN(Cl)C1CCC.
What is the InChIKey of 2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole?
The InChIKey is WIFVIRVYUUBOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN3/c1-3-5-7-13-9(6-4-2)12(10)8-11-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole?
2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole has a molecular weight of 203.72 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 87804672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).