4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole

C14H13Cl2N3 — CID 11493073

IUPAC4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole
SMILESC#Cc1cc(Cl)c(-n2cc(CCCC)nn2)c(Cl)c1
InChIInChI=1S/C14H13Cl2N3/c1-3-5-6-11-9-19(18-17-11)14-12(15)7-10(4-2)8-13(14)16/h2,7-9H,3,5-6H2,1H3
InChIKeyHDIDQXQPKFTVHL-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.90
Rot. Bonds4

About 4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole

4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole (PubChem CID 11493073) has the molecular formula C14H13Cl2N3 and a molecular weight of 294.19 g/mol. Its IUPAC name is 4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole.

Molecular Properties

Compound Name4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole
PubChem CID11493073
Molecular FormulaC14H13Cl2N3
Molecular Weight294.19 g/mol
Exact Mass293.05
IUPAC Name4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole
SMILESC#Cc1cc(Cl)c(-n2cc(CCCC)nn2)c(Cl)c1
InChIInChI=1S/C14H13Cl2N3/c1-3-5-6-11-9-19(18-17-11)14-12(15)7-10(4-2)8-13(14)16/h2,7-9H,3,5-6H2,1H3
InChIKeyHDIDQXQPKFTVHL-UHFFFAOYSA-N
XLogP3.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole?
The IUPAC name of 4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole (CID 11493073) is 4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole.
What is the SMILES notation for 4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole?
The canonical SMILES for 4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole is C#Cc1cc(Cl)c(-n2cc(CCCC)nn2)c(Cl)c1.
What is the InChIKey of 4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole?
The InChIKey is HDIDQXQPKFTVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3/c1-3-5-6-11-9-19(18-17-11)14-12(15)7-10(4-2)8-13(14)16/h2,7-9H,3,5-6H2,1H3.
What are the key properties of 4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole?
4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole has a molecular weight of 294.19 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(2,6-dichloro-4-ethynylphenyl)triazole is sourced from PubChem (CID 11493073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).