1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile

C13H13BrN4 — CID 82196980

IUPAC1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1cccc(Br)c1
InChIInChI=1S/C13H13BrN4/c1-2-3-7-13-12(9-15)16-17-18(13)11-6-4-5-10(14)8-11/h4-6,8H,2-3,7H2,1H3
InChIKeyXVRADHNRIWXGQZ-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.24
Rot. Bonds4

About 1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile

1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile (PubChem CID 82196980) has the molecular formula C13H13BrN4 and a molecular weight of 305.18 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile
PubChem CID82196980
Molecular FormulaC13H13BrN4
Molecular Weight305.18 g/mol
Exact Mass304.03
IUPAC Name1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile
SMILESCCCCc1c(C#N)nnn1-c1cccc(Br)c1
InChIInChI=1S/C13H13BrN4/c1-2-3-7-13-12(9-15)16-17-18(13)11-6-4-5-10(14)8-11/h4-6,8H,2-3,7H2,1H3
InChIKeyXVRADHNRIWXGQZ-UHFFFAOYSA-N
XLogP3.24
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine
CID 94937588
1-(3-fluorophenyl)-5-propyltriazole-4-carbonitrile
CID 82197005
5-butyl-1-(4-propan-2-ylphenyl)triazole-4-carbonitrile
CID 82197604
1-(4-butylphenyl)-5-propyltriazole-4-carbonitrile
CID 82195914
5-butyl-1-(2-fluorophenyl)triazole-4-carbonitrile
CID 82196454
5-butyl-1-(3-chloro-2-methylphenyl)triazole-4-carbonitrile
CID 82196375
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carbonitrile
CID 82198695
1-(3,4-diethoxyphenyl)-5-propyltriazole-4-carbonitrile
CID 82200845
5-butyl-1-(2,4-dimethoxyphenyl)triazole-4-carbonitrile
CID 82197876
5-[2-(4-methylphenyl)ethyl]-1-phenyltriazole-4-carbonitrile
CID 82200234
5-butyl-1-propan-2-yltriazole-4-carbonitrile
CID 69381786
5-benzyl-1-(3-chlorophenyl)triazole-4-carbonitrile
CID 82200377

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile?
The IUPAC name of 1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile (CID 82196980) is 1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile?
The canonical SMILES for 1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile is CCCCc1c(C#N)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile?
The InChIKey is XVRADHNRIWXGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4/c1-2-3-7-13-12(9-15)16-17-18(13)11-6-4-5-10(14)8-11/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile?
1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile has a molecular weight of 305.18 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-butyltriazole-4-carbonitrile is sourced from PubChem (CID 82196980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).