3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole

C14H18ClN3O — CID 63385389

IUPAC3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole
SMILESCCCOc1ccc(-n2c(Cl)nnc2C(C)C)cc1
InChIInChI=1S/C14H18ClN3O/c1-4-9-19-12-7-5-11(6-8-12)18-13(10(2)3)16-17-14(18)15/h5-8,10H,4,9H2,1-3H3
InChIKeyAPFHFDHRGVRMBI-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.83
Rot. Bonds5

About 3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole

3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole (PubChem CID 63385389) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole
PubChem CID63385389
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole
SMILESCCCOc1ccc(-n2c(Cl)nnc2C(C)C)cc1
InChIInChI=1S/C14H18ClN3O/c1-4-9-19-12-7-5-11(6-8-12)18-13(10(2)3)16-17-14(18)15/h5-8,10H,4,9H2,1-3H3
InChIKeyAPFHFDHRGVRMBI-UHFFFAOYSA-N
XLogP3.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole (CID 63385389) is 3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole is CCCOc1ccc(-n2c(Cl)nnc2C(C)C)cc1.
What is the InChIKey of 3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole?
The InChIKey is APFHFDHRGVRMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-4-9-19-12-7-5-11(6-8-12)18-13(10(2)3)16-17-14(18)15/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole?
3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole has a molecular weight of 279.77 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-4-(4-propoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 63385389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).