1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium

C17H17ClN3S+ — CID 122375697

IUPAC1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium
SMILESCn1n[n+](Cc2ccc(Cl)cc2)cc1CSc1ccccc1
InChIInChI=1S/C17H17ClN3S/c1-20-16(13-22-17-5-3-2-4-6-17)12-21(19-20)11-14-7-9-15(18)10-8-14/h2-10,12H,11,13H2,1H3/q+1
InChIKeySHOUHNZJMHOUAS-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.70
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium

1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium (PubChem CID 122375697) has the molecular formula C17H17ClN3S+ and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium
PubChem CID122375697
Molecular FormulaC17H17ClN3S+
Molecular Weight330.86 g/mol
Exact Mass330.08
IUPAC Name1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium
SMILESCn1n[n+](Cc2ccc(Cl)cc2)cc1CSc1ccccc1
InChIInChI=1S/C17H17ClN3S/c1-20-16(13-22-17-5-3-2-4-6-17)12-21(19-20)11-14-7-9-15(18)10-8-14/h2-10,12H,11,13H2,1H3/q+1
InChIKeySHOUHNZJMHOUAS-UHFFFAOYSA-N
XLogP3.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 139753747
1-chloro-4-[(4-methylphenyl)sulfanylmethyl]benzene
CID 11701538
1-methyl-2-(phenylsulfanylmethyl)pyrrole
CID 14249542
1-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657412
[4-(phenylsulfanylmethyl)phenyl]methanol
CID 59255239
1-tert-butyl-3,5-bis[[3-tert-butyl-5-[[3-tert-butyl-5-[[3-tert-butyl-5-(phenylsulfanylmethyl)phenyl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]benzene
CID 102475228
5-[(4-chlorophenyl)methylsulfanyl]-3-methyl-1,3,4-thiadiazole-2-thione
CID 30470106
5-[(4-chlorophenyl)sulfanylmethyl]-2-methyl-1H-pyrazol-3-one
CID 3842739
(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109
dimethyl-[4-(phenylsulfanylmethyl)phenyl]borane;methane
CID 158714978
1,4-bis[(4-chlorophenyl)methylsulfanyl]phthalazine
CID 102309856

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium (CID 122375697) is 1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium is Cn1n[n+](Cc2ccc(Cl)cc2)cc1CSc1ccccc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium?
The InChIKey is SHOUHNZJMHOUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN3S/c1-20-16(13-22-17-5-3-2-4-6-17)12-21(19-20)11-14-7-9-15(18)10-8-14/h2-10,12H,11,13H2,1H3/q+1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium?
1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium has a molecular weight of 330.86 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-methyl-4-(phenylsulfanylmethyl)triazol-1-ium is sourced from PubChem (CID 122375697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).