2-(4-bromophenyl)-4,5-dimethyltriazole;ethane

C14H22BrN3 — CID 171626210

IUPAC2-(4-bromophenyl)-4,5-dimethyltriazole;ethane
SMILESCC.CC.Cc1nn(-c2ccc(Br)cc2)nc1C
InChIInChI=1S/C10H10BrN3.2C2H6/c1-7-8(2)13-14(12-7)10-5-3-9(11)4-6-10;2*1-2/h3-6H,1-2H3;2*1-2H3
InChIKeyUHPBSNQYYHNWKU-UHFFFAOYSA-N
MW312.26 g/mol
LogP4.70
Rot. Bonds1

About 2-(4-bromophenyl)-4,5-dimethyltriazole;ethane

2-(4-bromophenyl)-4,5-dimethyltriazole;ethane (PubChem CID 171626210) has the molecular formula C14H22BrN3 and a molecular weight of 312.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,5-dimethyltriazole;ethane.

Molecular Properties

Compound Name2-(4-bromophenyl)-4,5-dimethyltriazole;ethane
PubChem CID171626210
Molecular FormulaC14H22BrN3
Molecular Weight312.26 g/mol
Exact Mass311.10
IUPAC Name2-(4-bromophenyl)-4,5-dimethyltriazole;ethane
SMILESCC.CC.Cc1nn(-c2ccc(Br)cc2)nc1C
InChIInChI=1S/C10H10BrN3.2C2H6/c1-7-8(2)13-14(12-7)10-5-3-9(11)4-6-10;2*1-2/h3-6H,1-2H3;2*1-2H3
InChIKeyUHPBSNQYYHNWKU-UHFFFAOYSA-N
XLogP4.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4,5-dimethyltriazol-2-yl)benzonitrile
CID 171625810
1-(4-bromophenyl)-3,5-dimethylpyrazol-4-amine
CID 39365314
1-(4-bromophenyl)-2,5-dimethylpyrrole
CID 2739609
1-(4-bromophenyl)-3-methylpyrazole-4-carbonitrile
CID 72545295
1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile
CID 39375121
2-(4-bromophenyl)-4-methylphthalazin-1-one
CID 755477
5-methyl-2-(4-methylphenyl)triazole-4-carboxylic acid
CID 1476841
4-methyl-5-methylsulfanyl-2-phenyltriazole
CID 12815844
2-(4-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine
CID 15578956
2-(4-bromophenyl)tetrazole-5-carboxamide
CID 71791716
1-(4-bromophenyl)-3-propan-2-ylpyrazol-5-amine
CID 43381361
1-(4-bromophenyl)-N,N,5-trimethylpyrazol-3-amine
CID 116817659

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,5-dimethyltriazole;ethane?
The IUPAC name of 2-(4-bromophenyl)-4,5-dimethyltriazole;ethane (CID 171626210) is 2-(4-bromophenyl)-4,5-dimethyltriazole;ethane.
What is the SMILES notation for 2-(4-bromophenyl)-4,5-dimethyltriazole;ethane?
The canonical SMILES for 2-(4-bromophenyl)-4,5-dimethyltriazole;ethane is CC.CC.Cc1nn(-c2ccc(Br)cc2)nc1C.
What is the InChIKey of 2-(4-bromophenyl)-4,5-dimethyltriazole;ethane?
The InChIKey is UHPBSNQYYHNWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3.2C2H6/c1-7-8(2)13-14(12-7)10-5-3-9(11)4-6-10;2*1-2/h3-6H,1-2H3;2*1-2H3.
What are the key properties of 2-(4-bromophenyl)-4,5-dimethyltriazole;ethane?
2-(4-bromophenyl)-4,5-dimethyltriazole;ethane has a molecular weight of 312.26 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4,5-dimethyltriazole;ethane is sourced from PubChem (CID 171626210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).