1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole

C16H20ClN3 — CID 54244225

IUPAC1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole
SMILESCC(C)(C)CC(=Cc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C16H20ClN3/c1-16(2,3)9-14(10-20-12-18-11-19-20)8-13-4-6-15(17)7-5-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyQSCLSBHATXLDLS-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.45
Rot. Bonds4

About 1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole

1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole (PubChem CID 54244225) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole
PubChem CID54244225
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole
SMILESCC(C)(C)CC(=Cc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C16H20ClN3/c1-16(2,3)9-14(10-20-12-18-11-19-20)8-13-4-6-15(17)7-5-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyQSCLSBHATXLDLS-UHFFFAOYSA-N
XLogP4.45
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Myclobutanil
CID 6336
Penconazole
CID 91693
Tebuconazole
CID 86102
Fenbuconazole
CID 86138
(Z)-1-(3-(2-Chlorophenyl)-2-(4-fluorophenyl)allyl)-1H-1,2,4-triazole
CID 10870725
1-[Bis(4-chlorophenyl)methyl]-1,2,4-triazole
CID 4207739
{1-[(4-Chlorophenyl)methyl](1,2,4-triazol-4-yl)}nitroamine
CID 4611888
1-[(3R)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
CID 25170664
1-[(3R)-3-(4-chlorophenyl)heptyl]-1,2,4-triazole
CID 25170869
1-[(3S)-3-(4-chlorophenyl)heptyl]-1,2,4-triazole
CID 25170870
2-N-[(4-chlorophenyl)methyl]-1-N,1-N-diethyl-3-(1,2,4-triazol-1-yl)propane-1,2-diamine
CID 51039754
1-[2-(2,4-Dichlorophenyl)ethyl]-1,2,4-triazole
CID 369626

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole (CID 54244225) is 1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole is CC(C)(C)CC(=Cc1ccc(Cl)cc1)Cn1cncn1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole?
The InChIKey is QSCLSBHATXLDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-16(2,3)9-14(10-20-12-18-11-19-20)8-13-4-6-15(17)7-5-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole?
1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole has a molecular weight of 289.81 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole is sourced from PubChem (CID 54244225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).