(3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium

C17H19ClN5S+ — CID 7480331

IUPAC(3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
SMILESCn1c(-c2ccncc2)nn(C[NH+](C)Cc2cccc(Cl)c2)c1=S
InChIInChI=1S/C17H18ClN5S/c1-21(11-13-4-3-5-15(18)10-13)12-23-17(24)22(2)16(20-23)14-6-8-19-9-7-14/h3-10H,11-12H2,1-2H3/p+1
InChIKeyIXEOUUBGJKWGLS-UHFFFAOYSA-O
MW360.89 g/mol
LogP2.34
Rot. Bonds5

About (3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium

(3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium (PubChem CID 7480331) has the molecular formula C17H19ClN5S+ and a molecular weight of 360.89 g/mol. Its IUPAC name is (3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium.

Molecular Properties

Compound Name(3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
PubChem CID7480331
Molecular FormulaC17H19ClN5S+
Molecular Weight360.89 g/mol
Exact Mass360.10
IUPAC Name(3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
SMILESCn1c(-c2ccncc2)nn(C[NH+](C)Cc2cccc(Cl)c2)c1=S
InChIInChI=1S/C17H18ClN5S/c1-21(11-13-4-3-5-15(18)10-13)12-23-17(24)22(2)16(20-23)14-6-8-19-9-7-14/h3-10H,11-12H2,1-2H3/p+1
InChIKeyIXEOUUBGJKWGLS-UHFFFAOYSA-O
XLogP2.34
TPSA40.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 9240556
(3-chlorophenyl)methyl-methyl-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium
CID 7480361
methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 9285039
5-(4-chlorophenyl)-2-ethyl-4-methyl-1,2,4-triazole-3-thione
CID 3087355
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 9284689
(2-ethyl-1-benzofuran-3-yl)methyl-methyl-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 9331429
4-methyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9172279
(4-chlorophenyl)methyl-[[3-(2-ethoxy-2-oxoethyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 9279276
benzyl-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-methylazanium
CID 7911026
(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9332501
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 27366614
methyl (2S,4R)-4-hydroxy-1-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidine-2-carboxylate
CID 11938113

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The IUPAC name of (3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium (CID 7480331) is (3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium.
What is the SMILES notation for (3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The canonical SMILES for (3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium is Cn1c(-c2ccncc2)nn(C[NH+](C)Cc2cccc(Cl)c2)c1=S.
What is the InChIKey of (3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The InChIKey is IXEOUUBGJKWGLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN5S/c1-21(11-13-4-3-5-15(18)10-13)12-23-17(24)22(2)16(20-23)14-6-8-19-9-7-14/h3-10H,11-12H2,1-2H3/p+1.
What are the key properties of (3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
(3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium has a molecular weight of 360.89 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl-methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium is sourced from PubChem (CID 7480331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).