(5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium

C18H24ClN4OS+ — CID 9332924

IUPAC(5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)Cn1nc(C2CC2)n(C2CC2)c1=S
InChIInChI=1S/C18H23ClN4OS/c1-21(10-13-9-14(19)5-8-16(13)24-2)11-22-18(25)23(15-6-7-15)17(20-22)12-3-4-12/h5,8-9,12,15H,3-4,6-7,10-11H2,1-2H3/p+1
InChIKeyFMIKYMNENAPKQP-UHFFFAOYSA-O
MW379.94 g/mol
LogP2.96
Rot. Bonds7

About (5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium

(5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium (PubChem CID 9332924) has the molecular formula C18H24ClN4OS+ and a molecular weight of 379.94 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
PubChem CID9332924
Molecular FormulaC18H24ClN4OS+
Molecular Weight379.94 g/mol
Exact Mass379.14
IUPAC Name(5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium
SMILESCOc1ccc(Cl)cc1C[NH+](C)Cn1nc(C2CC2)n(C2CC2)c1=S
InChIInChI=1S/C18H23ClN4OS/c1-21(10-13-9-14(19)5-8-16(13)24-2)11-22-18(25)23(15-6-7-15)17(20-22)12-3-4-12/h5,8-9,12,15H,3-4,6-7,10-11H2,1-2H3/p+1
InChIKeyFMIKYMNENAPKQP-UHFFFAOYSA-O
XLogP2.96
TPSA36.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 52.96
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-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(5-chloro-2-methoxyphenyl)methyl]-methylazanium
CID 9332501
(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-oxo-4-phenyltetrazol-1-yl)methyl]azanium
CID 9332981
(4-cyclopropyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 9240556
(5-chloro-2-methoxyphenyl)methyl-methyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
CID 9332541
6-chloro-3-[(5-chloro-2-methoxyphenyl)methyl]-2-cyclopropylpyrimidin-4-one
CID 114584694
(5-chloro-2-methoxyphenyl)methyl-methyl-[[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9332785
5-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 73167665
3-bromo-8-[(5-chloro-2-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 80669272
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842
1-[5-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]-4-methylpiperidine
CID 55496743
1-[(5-chloro-2-methoxyphenyl)methyl]azetidin-3-amine
CID 63761103

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium (CID 9332924) is (5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium is COc1ccc(Cl)cc1C[NH+](C)Cn1nc(C2CC2)n(C2CC2)c1=S.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
The InChIKey is FMIKYMNENAPKQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23ClN4OS/c1-21(10-13-9-14(19)5-8-16(13)24-2)11-22-18(25)23(15-6-7-15)17(20-22)12-3-4-12/h5,8-9,12,15H,3-4,6-7,10-11H2,1-2H3/p+1.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium?
(5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium has a molecular weight of 379.94 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl-[(3,4-dicyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-methylazanium is sourced from PubChem (CID 9332924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).