2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine

C19H15ClN6S — CID 166232921

IUPAC2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine
SMILESCc1cc(CSc2n[nH]c(-c3ccccn3)n2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H15ClN6S/c1-12-10-15(23-17(22-12)13-5-7-14(20)8-6-13)11-27-19-24-18(25-26-19)16-4-2-3-9-21-16/h2-10H,11H2,1H3,(H,24,25,26)
InChIKeyBPXVFPFTGAZDGO-UHFFFAOYSA-N
MW394.89 g/mol
LogP4.58
Rot. Bonds5

About 2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine

2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine (PubChem CID 166232921) has the molecular formula C19H15ClN6S and a molecular weight of 394.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine
PubChem CID166232921
Molecular FormulaC19H15ClN6S
Molecular Weight394.89 g/mol
Exact Mass394.08
IUPAC Name2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine
SMILESCc1cc(CSc2n[nH]c(-c3ccccn3)n2)nc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H15ClN6S/c1-12-10-15(23-17(22-12)13-5-7-14(20)8-6-13)11-27-19-24-18(25-26-19)16-4-2-3-9-21-16/h2-10H,11H2,1H3,(H,24,25,26)
InChIKeyBPXVFPFTGAZDGO-UHFFFAOYSA-N
XLogP4.58
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-9-methylpyrido[1,2-a]pyrimidin-4-one
CID 51174171
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
CID 30787413
3-(4-chlorophenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 8535952
(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)methanol
CID 62743365
N-[[2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62745885
ethane;2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 143481678
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
2-[[5-(2-methoxy-4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine;hydrochloride
CID 68981543
4,6-dimethyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidine;hydrochloride
CID 19850830
2-methyl-5-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)aniline
CID 66487228
2-methyl-5-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazine
CID 71933635
4-[(6-methyl-2-pyridin-2-ylpyrimidin-4-yl)sulfanylmethyl]thiadiazole
CID 146149095

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine?
The IUPAC name of 2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine (CID 166232921) is 2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine?
The canonical SMILES for 2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine is Cc1cc(CSc2n[nH]c(-c3ccccn3)n2)nc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine?
The InChIKey is BPXVFPFTGAZDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6S/c1-12-10-15(23-17(22-12)13-5-7-14(20)8-6-13)11-27-19-24-18(25-26-19)16-4-2-3-9-21-16/h2-10H,11H2,1H3,(H,24,25,26).
What are the key properties of 2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine?
2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine has a molecular weight of 394.89 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-methyl-6-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrimidine is sourced from PubChem (CID 166232921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).