1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole

C15H17Cl2N3 — CID 54287444

IUPAC1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole
SMILESCC(C)(C)C(=Cc1ccc(Cl)cc1Cl)Cn1cncn1
InChIInChI=1S/C15H17Cl2N3/c1-15(2,3)12(8-20-10-18-9-19-20)6-11-4-5-13(16)7-14(11)17/h4-7,9-10H,8H2,1-3H3
InChIKeyRVDBOOHTLWZAFV-UHFFFAOYSA-N
MW310.23 g/mol
LogP4.71
Rot. Bonds3

About 1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole

1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole (PubChem CID 54287444) has the molecular formula C15H17Cl2N3 and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole
PubChem CID54287444
Molecular FormulaC15H17Cl2N3
Molecular Weight310.23 g/mol
Exact Mass309.08
IUPAC Name1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole
SMILESCC(C)(C)C(=Cc1ccc(Cl)cc1Cl)Cn1cncn1
InChIInChI=1S/C15H17Cl2N3/c1-15(2,3)12(8-20-10-18-9-19-20)6-11-4-5-13(16)7-14(11)17/h4-7,9-10H,8H2,1-3H3
InChIKeyRVDBOOHTLWZAFV-UHFFFAOYSA-N
XLogP4.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-dichlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 10587009
1-[(Z)-3-(2-chlorophenyl)-2-(4-chlorophenyl)prop-2-enyl]-1,2,4-triazole
CID 15055164
1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole
CID 54244225
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
CID 2768603
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol;(E)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 67764555
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
3-(6-chloroquinolin-2-yl)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54430493

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole?
The IUPAC name of 1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole (CID 54287444) is 1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole is CC(C)(C)C(=Cc1ccc(Cl)cc1Cl)Cn1cncn1.
What is the InChIKey of 1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole?
The InChIKey is RVDBOOHTLWZAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3/c1-15(2,3)12(8-20-10-18-9-19-20)6-11-4-5-13(16)7-14(11)17/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole?
1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole has a molecular weight of 310.23 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-dichlorophenyl)methylidene]-3,3-dimethylbutyl]-1,2,4-triazole is sourced from PubChem (CID 54287444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).