(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine

C21H21N5S — CID 110522262

IUPAC(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine
SMILESCSc1nnc(Cc2ccccc2)n1/N=C\c1c(C)n(C)c2ccccc12
InChIInChI=1S/C21H21N5S/c1-15-18(17-11-7-8-12-19(17)25(15)2)14-22-26-20(23-24-21(26)27-3)13-16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3/b22-14-
InChIKeyQSZOVZBWFOQERJ-HMAPJEAMSA-N
MW375.50 g/mol
LogP4.27
Rot. Bonds5

About (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine

(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine (PubChem CID 110522262) has the molecular formula C21H21N5S and a molecular weight of 375.50 g/mol. Its IUPAC name is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine.

Molecular Properties

Compound Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine
PubChem CID110522262
Molecular FormulaC21H21N5S
Molecular Weight375.50 g/mol
Exact Mass375.15
IUPAC Name(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine
SMILESCSc1nnc(Cc2ccccc2)n1/N=C\c1c(C)n(C)c2ccccc12
InChIInChI=1S/C21H21N5S/c1-15-18(17-11-7-8-12-19(17)25(15)2)14-22-26-20(23-24-21(26)27-3)13-16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3/b22-14-
InChIKeyQSZOVZBWFOQERJ-HMAPJEAMSA-N
XLogP4.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(1,2-dimethylindol-3-yl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522086
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2-methoxynaphthalen-1-yl)methanimine
CID 110522172
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(5-methylfuran-2-yl)methanimine
CID 110522142
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-chlorophenyl)methanimine
CID 110522248
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-propan-2-ylphenyl)methanimine
CID 110522255
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 110522259
3-benzyl-4-[(Z)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520253
4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 110520382
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-methoxy-3-propoxyphenyl)methanimine
CID 110522232
4-[(Z)-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-chloro-6-ethoxyphenol
CID 136874228
(Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 136874257
4-[(Z)-(1,2-dimethylindol-3-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508073

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine?
The IUPAC name of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine (CID 110522262) is (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine.
What is the SMILES notation for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine?
The canonical SMILES for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine is CSc1nnc(Cc2ccccc2)n1/N=C\c1c(C)n(C)c2ccccc12.
What is the InChIKey of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine?
The InChIKey is QSZOVZBWFOQERJ-HMAPJEAMSA-N. The full InChI is InChI=1S/C21H21N5S/c1-15-18(17-11-7-8-12-19(17)25(15)2)14-22-26-20(23-24-21(26)27-3)13-16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3/b22-14-.
What are the key properties of (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine?
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine has a molecular weight of 375.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(1,2-dimethylindol-3-yl)methanimine is sourced from PubChem (CID 110522262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).