5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole

C15H18ClN3 — CID 141354321

IUPAC5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole
SMILESCC(C)(C)CC(=Cc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C15H18ClN3/c1-15(2,3)9-12(14-17-10-18-19-14)8-11-4-6-13(16)7-5-11/h4-8,10H,9H2,1-3H3,(H,17,18,19)
InChIKeyIMMIAWNXFMWSEH-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.43
Rot. Bonds3

About 5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole

5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole (PubChem CID 141354321) has the molecular formula C15H18ClN3 and a molecular weight of 275.78 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole
PubChem CID141354321
Molecular FormulaC15H18ClN3
Molecular Weight275.78 g/mol
Exact Mass275.12
IUPAC Name5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole
SMILESCC(C)(C)CC(=Cc1ccc(Cl)cc1)c1ncn[nH]1
InChIInChI=1S/C15H18ClN3/c1-15(2,3)9-12(14-17-10-18-19-14)8-11-4-6-13(16)7-5-11/h4-8,10H,9H2,1-3H3,(H,17,18,19)
InChIKeyIMMIAWNXFMWSEH-UHFFFAOYSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole
CID 54244225
1-[(4-chlorophenyl)methylidene]-2-(1H-1,2,4-triazol-5-yl)guanidine
CID 131856449
N-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,4-triazole-5-carboxamide
CID 115283707
1-chloro-4-[(E)-2-phenylbut-1-enyl]benzene
CID 72793482
2-(4-chlorophenyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)ethenesulfonamide
CID 77045943
3-[3-(4-chlorophenoxy)furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139061
[2-(4-chlorophenyl)-1-trimethylsilylethenyl]-trimethylsilane
CID 86092912
N-(3,3-dimethylbutyl)-1H-1,2,4-triazole-5-carboxamide
CID 115749109
(E)-3-(4-chlorophenyl)-2-methylprop-2-en-1-ol
CID 12922166
3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69139529
(Z)-3-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)prop-2-enenitrile
CID 177455891
(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one
CID 11458843

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole (CID 141354321) is 5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole is CC(C)(C)CC(=Cc1ccc(Cl)cc1)c1ncn[nH]1.
What is the InChIKey of 5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole?
The InChIKey is IMMIAWNXFMWSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3/c1-15(2,3)9-12(14-17-10-18-19-14)8-11-4-6-13(16)7-5-11/h4-8,10H,9H2,1-3H3,(H,17,18,19).
What are the key properties of 5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole?
5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole has a molecular weight of 275.78 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)-4,4-dimethylpent-1-en-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 141354321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).