5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole

C13H16ClN3O — CID 30032859

IUPAC5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole
SMILESCCCCc1nc(Cl)nn1-c1ccc(OC)cc1
InChIInChI=1S/C13H16ClN3O/c1-3-4-5-12-15-13(14)16-17(12)10-6-8-11(18-2)9-7-10/h6-9H,3-5H2,1-2H3
InChIKeyIYVJTIPKHRUQAX-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.27
Rot. Bonds5

About 5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole

5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole (PubChem CID 30032859) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole
PubChem CID30032859
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole
SMILESCCCCc1nc(Cl)nn1-c1ccc(OC)cc1
InChIInChI=1S/C13H16ClN3O/c1-3-4-5-12-15-13(14)16-17(12)10-6-8-11(18-2)9-7-10/h6-9H,3-5H2,1-2H3
InChIKeyIYVJTIPKHRUQAX-UHFFFAOYSA-N
XLogP3.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-5-butyl-1-[4-(4-chlorophenoxy)phenyl]-1,2,4-triazole
CID 167431729
4-(4-methoxyphenyl)-3-tridecyl-1,2,4-triazole
CID 54071497
[5-butyl-1-(4-methoxyphenyl)triazol-4-yl]methanamine
CID 82196254
[5-chloro-1-(4-methoxyphenyl)-3-propylpyrazol-4-yl]methanol
CID 63173050
5-butyl-1-(4-phenoxyphenyl)-3-(4-propoxyphenyl)-1,2,4-triazole
CID 166631554
6-chloro-2-(4-methoxyphenyl)pyridazin-3-one
CID 824695
5-butyl-2-(4-methoxyphenyl)-4H-pyrazol-3-one
CID 75359306
N-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 42731776
3-[4-[5-butyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,4-triazol-3-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 175841865
N-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 4317514
5-butyl-3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 51091376
3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
CID 4873722

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole (CID 30032859) is 5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole is CCCCc1nc(Cl)nn1-c1ccc(OC)cc1.
What is the InChIKey of 5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is IYVJTIPKHRUQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-3-4-5-12-15-13(14)16-17(12)10-6-8-11(18-2)9-7-10/h6-9H,3-5H2,1-2H3.
What are the key properties of 5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole?
5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 265.74 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-chloro-1-(4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 30032859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).