[1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium

C15H15ClN5OS+ — CID 146838452

IUPAC[1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium
SMILESCOc1cc(-c2cc(Cl)ccc2-n2cc([S+](C)C)nn2)ncn1
InChIInChI=1S/C15H15ClN5OS/c1-22-14-7-12(17-9-18-14)11-6-10(16)4-5-13(11)21-8-15(19-20-21)23(2)3/h4-9H,1-3H3/q+1
InChIKeySFOOUHFXSAWUKH-UHFFFAOYSA-N
MW348.84 g/mol
LogP2.62
Rot. Bonds4

About [1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium

[1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium (PubChem CID 146838452) has the molecular formula C15H15ClN5OS+ and a molecular weight of 348.84 g/mol. Its IUPAC name is [1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium.

Molecular Properties

Compound Name[1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium
PubChem CID146838452
Molecular FormulaC15H15ClN5OS+
Molecular Weight348.84 g/mol
Exact Mass348.07
IUPAC Name[1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium
SMILESCOc1cc(-c2cc(Cl)ccc2-n2cc([S+](C)C)nn2)ncn1
InChIInChI=1S/C15H15ClN5OS/c1-22-14-7-12(17-9-18-14)11-6-10(16)4-5-13(11)21-8-15(19-20-21)23(2)3/h4-9H,1-3H3/q+1
InChIKeySFOOUHFXSAWUKH-UHFFFAOYSA-N
XLogP2.62
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine
CID 118277210
4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine
CID 118277361
4-[5-ethyl-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-methoxypyrimidine
CID 118277193
4-(2-bromo-5-chlorophenyl)-6-methoxypyrimidine
CID 118277786
4-(2,4-dichlorophenyl)-6-methoxypyrimidine
CID 50971015
4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-ethenyl-2-methoxypyridine
CID 167169918
1-[4-chloro-2-(2-methoxy-4-pyridinyl)phenyl]triazole-4-carbonitrile
CID 171779034
1-[4-chloro-2-(2-methoxy-4-pyridinyl)phenyl]triazole-4-carboxamide
CID 171779048
2-(6-methoxypyrimidin-4-yl)phenol
CID 608793
N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 118277138
5-chloro-4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]pyrimidine
CID 150249800
4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-3-methoxypyridine
CID 152632273

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium?
The IUPAC name of [1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium (CID 146838452) is [1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium.
What is the SMILES notation for [1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium?
The canonical SMILES for [1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium is COc1cc(-c2cc(Cl)ccc2-n2cc([S+](C)C)nn2)ncn1.
What is the InChIKey of [1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium?
The InChIKey is SFOOUHFXSAWUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN5OS/c1-22-14-7-12(17-9-18-14)11-6-10(16)4-5-13(11)21-8-15(19-20-21)23(2)3/h4-9H,1-3H3/q+1.
What are the key properties of [1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium?
[1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium has a molecular weight of 348.84 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium is sourced from PubChem (CID 146838452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).