[4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

C20H16BrN5OS — CID 51349386

IUPAC[4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2cnn(-c3ccc(Br)cc3)n2)NC(=S)N1
InChIInChI=1S/C20H16BrN5OS/c1-12-17(19(27)13-5-3-2-4-6-13)18(24-20(28)23-12)16-11-22-26(25-16)15-9-7-14(21)8-10-15/h2-11,18H,1H3,(H2,23,24,28)
InChIKeyLZSDIBYBMABCHT-UHFFFAOYSA-N
MW454.35 g/mol
LogP3.71
Rot. Bonds4

About [4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

[4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 51349386) has the molecular formula C20H16BrN5OS and a molecular weight of 454.35 g/mol. Its IUPAC name is [4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
PubChem CID51349386
Molecular FormulaC20H16BrN5OS
Molecular Weight454.35 g/mol
Exact Mass453.03
IUPAC Name[4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2cnn(-c3ccc(Br)cc3)n2)NC(=S)N1
InChIInChI=1S/C20H16BrN5OS/c1-12-17(19(27)13-5-3-2-4-6-13)18(24-20(28)23-12)16-11-22-26(25-16)15-9-7-14(21)8-10-15/h2-11,18H,1H3,(H2,23,24,28)
InChIKeyLZSDIBYBMABCHT-UHFFFAOYSA-N
XLogP3.71
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 51349386) is [4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2cnn(-c3ccc(Br)cc3)n2)NC(=S)N1.
What is the InChIKey of [4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The InChIKey is LZSDIBYBMABCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5OS/c1-12-17(19(27)13-5-3-2-4-6-13)18(24-20(28)23-12)16-11-22-26(25-16)15-9-7-14(21)8-10-15/h2-11,18H,1H3,(H2,23,24,28).
What are the key properties of [4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
[4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone has a molecular weight of 454.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-bromophenyl)triazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 51349386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).