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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-(4-methoxyphenyl)-5-propan-2-yl-1,2,4-triazole
CID 63383869
3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 63383536
2,5,6-trichloro-1-(4-propoxyphenyl)benzimidazole
CID 69243117
3-chloro-4-(4-ethoxyphenyl)-5-ethyl-1,2,4-triazole
CID 63384218
1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83967947
4-(4-propoxyphenyl)-1,2,4-triazole
CID 91684257
2-propan-2-yl-1-[(4-propoxyphenyl)methyl]benzimidazole
CID 23963358
3-chloro-6-(4-propoxyphenoxy)pyridazine
CID 60674904
1-propan-2-yloxy-4-propoxybenzene
CID 57276091
N-propan-2-yl-4-propoxyaniline
CID 21311809
(6-methoxypyridazin-3-yl)-(4-propoxyphenyl)methanol
CID 103373461
3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43101196

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).