(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium

C18H20ClN4OS+ — CID 9332541

IUPAC(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)Cn1[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C18H19ClN4OS/c1-22(11-14-10-15(19)8-9-16(14)24-2)12-23-18(25)20-17(21-23)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,20,21,25)/p+1
InChIKeyJRDDVWGRAQXYRP-UHFFFAOYSA-O
MW375.91 g/mol
LogP2.94
Rot. Bonds6

About (5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium

(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium (PubChem CID 9332541) has the molecular formula C18H20ClN4OS+ and a molecular weight of 375.91 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
PubChem CID9332541
Molecular FormulaC18H20ClN4OS+
Molecular Weight375.91 g/mol
Exact Mass375.10
IUPAC Name(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)Cn1[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C18H19ClN4OS/c1-22(11-14-10-15(19)8-9-16(14)24-2)12-23-18(25)20-17(21-23)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,20,21,25)/p+1
InChIKeyJRDDVWGRAQXYRP-UHFFFAOYSA-O
XLogP2.94
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.91
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-oxo-4-phenyltetrazol-1-yl)methyl]azanium
CID 9332981
(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9332501
4-[(5-chloro-2-methoxyphenyl)methylamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 4726150
(5-chloro-2-methoxyphenyl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-methylazanium
CID 9332428
(5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
CID 9332924
(5-chloro-2-methoxyphenyl)methyl-methyl-[[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9332785
(5-chloro-2-methoxyphenyl)methyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9136480
(5-chloro-2-methoxyphenyl)methyl-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9136574
(5-chloro-2-methoxyphenyl)methyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9136576
(5-chloro-2-methoxyphenyl)methyl-methyl-[2-(methylcarbamoylamino)-2-oxoethyl]azanium
CID 9136710
(5-chloro-2-methoxyphenyl)methyl-methyl-[[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9332435
2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide
CID 9286161

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium (CID 9332541) is (5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium is COc1ccc(Cl)cc1C[NH+](C)Cn1[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium?
The InChIKey is JRDDVWGRAQXYRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClN4OS/c1-22(11-14-10-15(19)8-9-16(14)24-2)12-23-18(25)20-17(21-23)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,20,21,25)/p+1.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium?
(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium has a molecular weight of 375.91 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium is sourced from PubChem (CID 9332541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).