3-butyl-5-chlorotriazole-4-carbonitrile

C7H9ClN4 — CID 69385982

IUPAC3-butyl-5-chlorotriazole-4-carbonitrile
SMILESCCCCn1nnc(Cl)c1C#N
InChIInChI=1S/C7H9ClN4/c1-2-3-4-12-6(5-9)7(8)10-11-12/h2-4H2,1H3
InChIKeyOLUIQQGCUHILEO-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.60
Rot. Bonds3

About 3-butyl-5-chlorotriazole-4-carbonitrile

3-butyl-5-chlorotriazole-4-carbonitrile (PubChem CID 69385982) has the molecular formula C7H9ClN4 and a molecular weight of 184.63 g/mol. Its IUPAC name is 3-butyl-5-chlorotriazole-4-carbonitrile.

Molecular Properties

Compound Name3-butyl-5-chlorotriazole-4-carbonitrile
PubChem CID69385982
Molecular FormulaC7H9ClN4
Molecular Weight184.63 g/mol
Exact Mass184.05
IUPAC Name3-butyl-5-chlorotriazole-4-carbonitrile
SMILESCCCCn1nnc(Cl)c1C#N
InChIInChI=1S/C7H9ClN4/c1-2-3-4-12-6(5-9)7(8)10-11-12/h2-4H2,1H3
InChIKeyOLUIQQGCUHILEO-UHFFFAOYSA-N
XLogP1.60
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-chlorotriazole-4-carbonitrile?
The IUPAC name of 3-butyl-5-chlorotriazole-4-carbonitrile (CID 69385982) is 3-butyl-5-chlorotriazole-4-carbonitrile.
What is the SMILES notation for 3-butyl-5-chlorotriazole-4-carbonitrile?
The canonical SMILES for 3-butyl-5-chlorotriazole-4-carbonitrile is CCCCn1nnc(Cl)c1C#N.
What is the InChIKey of 3-butyl-5-chlorotriazole-4-carbonitrile?
The InChIKey is OLUIQQGCUHILEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4/c1-2-3-4-12-6(5-9)7(8)10-11-12/h2-4H2,1H3.
What are the key properties of 3-butyl-5-chlorotriazole-4-carbonitrile?
3-butyl-5-chlorotriazole-4-carbonitrile has a molecular weight of 184.63 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-chlorotriazole-4-carbonitrile is sourced from PubChem (CID 69385982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).