2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine

C19H15BrN6S — CID 39998156

IUPAC2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(Sc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)n1
InChIInChI=1S/C19H15BrN6S/c1-12-10-13(2)23-18(22-12)27-19-25-24-17(14-4-3-9-21-11-14)26(19)16-7-5-15(20)6-8-16/h3-11H,1-2H3
InChIKeyRBHBXFIQUAGDNY-UHFFFAOYSA-N
MW439.34 g/mol
LogP4.65
Rot. Bonds4

About 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine

2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine (PubChem CID 39998156) has the molecular formula C19H15BrN6S and a molecular weight of 439.34 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine
PubChem CID39998156
Molecular FormulaC19H15BrN6S
Molecular Weight439.34 g/mol
Exact Mass438.03
IUPAC Name2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(Sc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)n1
InChIInChI=1S/C19H15BrN6S/c1-12-10-13(2)23-18(22-12)27-19-25-24-17(14-4-3-9-21-11-14)26(19)16-7-5-15(20)6-8-16/h3-11H,1-2H3
InChIKeyRBHBXFIQUAGDNY-UHFFFAOYSA-N
XLogP4.65
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine with MolForge

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Related Compounds

(1S)-2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 25471925
3-[4-(4-bromophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1419507
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1386623
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 1390981
3-ethyl-5-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1,2,4-thiadiazole
CID 133427010
4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 712741
2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 648827
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865031
2-[[4-(4-bromophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-4-methyl-1,3-thiazole
CID 18708303
5-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-[6-[4-(3-methylphenyl)piperazin-1-yl]-3-pyridinyl]-1,2,4-oxadiazole
CID 166346275
(2S)-2-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 9140761
3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
CID 59266205

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine (CID 39998156) is 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(Sc2nnc(-c3cccnc3)n2-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is RBHBXFIQUAGDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN6S/c1-12-10-13(2)23-18(22-12)27-19-25-24-17(14-4-3-9-21-11-14)26(19)16-7-5-15(20)6-8-16/h3-11H,1-2H3.
What are the key properties of 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine?
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 439.34 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 39998156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).