3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole

C15H18BrN3S — CID 19717160

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Br)cc2)nnc1C(C)C
InChIInChI=1S/C15H18BrN3S/c1-4-9-19-14(11(2)3)17-18-15(19)20-10-12-5-7-13(16)8-6-12/h4-8,11H,1,9-10H2,2-3H3
InChIKeyLJIBKXHTIUVISL-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.64
Rot. Bonds6

About 3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19717160) has the molecular formula C15H18BrN3S and a molecular weight of 352.30 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
PubChem CID19717160
Molecular FormulaC15H18BrN3S
Molecular Weight352.30 g/mol
Exact Mass351.04
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(Br)cc2)nnc1C(C)C
InChIInChI=1S/C15H18BrN3S/c1-4-9-19-14(11(2)3)17-18-15(19)20-10-12-5-7-13(16)8-6-12/h4-8,11H,1,9-10H2,2-3H3
InChIKeyLJIBKXHTIUVISL-UHFFFAOYSA-N
XLogP4.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
CID 19716545
3-[(4-bromophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729874
3-[(4-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639285
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515
3-[(4-bromophenyl)methylsulfanyl]-5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 2463550
2-[5-[(4-bromophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pyridine
CID 1034360
3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638055
3-[(4-bromophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 4665547
2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6464719
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19637370
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
3-(4-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3642332

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole (CID 19717160) is 3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(Br)cc2)nnc1C(C)C.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is LJIBKXHTIUVISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3S/c1-4-9-19-14(11(2)3)17-18-15(19)20-10-12-5-7-13(16)8-6-12/h4-8,11H,1,9-10H2,2-3H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 352.30 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19717160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).