5-butyl-4-chloro-1-propyltriazole

C9H16ClN3 — CID 69384361

IUPAC5-butyl-4-chloro-1-propyltriazole
SMILESCCCCc1c(Cl)nnn1CCC
InChIInChI=1S/C9H16ClN3/c1-3-5-6-8-9(10)11-12-13(8)7-4-2/h3-7H2,1-2H3
InChIKeyLCNVRMWUTNJIOZ-UHFFFAOYSA-N
MW201.70 g/mol
LogP2.68
Rot. Bonds5

About 5-butyl-4-chloro-1-propyltriazole

5-butyl-4-chloro-1-propyltriazole (PubChem CID 69384361) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is 5-butyl-4-chloro-1-propyltriazole.

Molecular Properties

Compound Name5-butyl-4-chloro-1-propyltriazole
PubChem CID69384361
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name5-butyl-4-chloro-1-propyltriazole
SMILESCCCCc1c(Cl)nnn1CCC
InChIInChI=1S/C9H16ClN3/c1-3-5-6-8-9(10)11-12-13(8)7-4-2/h3-7H2,1-2H3
InChIKeyLCNVRMWUTNJIOZ-UHFFFAOYSA-N
XLogP2.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-butyl-4-fluoro-1-propyltriazole
CID 69382528
4-butyl-5-methyl-1-propyltriazole
CID 69381876
(5-butyl-1-pentyltriazol-4-yl)methanamine
CID 82205828
3-[5-butyl-4-(hydroxymethyl)triazol-1-yl]propan-1-ol
CID 82211464
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1,5-dibutyl-4-(2,2-dimethylpropyl)triazole
CID 69384495
5-butyl-4-(2,2-dimethylpropyl)-1-hexyltriazole
CID 69383681
5-ethyl-1-propyltriazol-4-amine
CID 79542542
5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
CID 82203308
1,5,6,7-tetrabutyl-4-methylbenzotriazole
CID 174823154
5-butyl-4-tert-butyl-1-ethyltriazole
CID 69386052
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-chloro-1-propyltriazole?
The IUPAC name of 5-butyl-4-chloro-1-propyltriazole (CID 69384361) is 5-butyl-4-chloro-1-propyltriazole.
What is the SMILES notation for 5-butyl-4-chloro-1-propyltriazole?
The canonical SMILES for 5-butyl-4-chloro-1-propyltriazole is CCCCc1c(Cl)nnn1CCC.
What is the InChIKey of 5-butyl-4-chloro-1-propyltriazole?
The InChIKey is LCNVRMWUTNJIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-3-5-6-8-9(10)11-12-13(8)7-4-2/h3-7H2,1-2H3.
What are the key properties of 5-butyl-4-chloro-1-propyltriazole?
5-butyl-4-chloro-1-propyltriazole has a molecular weight of 201.70 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-chloro-1-propyltriazole is sourced from PubChem (CID 69384361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).