(Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine

C20H19N5OS — CID 136874257

IUPAC(Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
SMILESCSc1nnc(COc2ccccc2)n1/N=C\c1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H19N5OS/c1-14-17(16-10-6-7-11-18(16)22-14)12-21-25-19(23-24-20(25)27-2)13-26-15-8-4-3-5-9-15/h3-12,22H,13H2,1-2H3/b21-12-
InChIKeyDQWSEQJJMZCFDL-MTJSOVHGSA-N
MW377.47 g/mol
LogP4.25
Rot. Bonds6

About (Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine

(Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 136874257) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is (Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound Name(Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
PubChem CID136874257
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name(Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
SMILESCSc1nnc(COc2ccccc2)n1/N=C\c1c(C)[nH]c2ccccc12
InChIInChI=1S/C20H19N5OS/c1-14-17(16-10-6-7-11-18(16)22-14)12-21-25-19(23-24-20(25)27-2)13-26-15-8-4-3-5-9-15/h3-12,22H,13H2,1-2H3/b21-12-
InChIKeyDQWSEQJJMZCFDL-MTJSOVHGSA-N
XLogP4.25
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine
CID 110522412
(Z)-1-(3-bromophenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522436
2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136874255
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522295
(Z)-1-(2,4-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522426
N-benzyl-N-ethyl-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]aniline
CID 110522287
(Z)-1-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522370
(Z)-1-(3-methoxy-4-propoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522324
5-ethyl-N,4-bis[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1,2,4-triazol-3-amine
CID 137089234
4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
CID 136874242
3-(2-ethoxyphenyl)-4-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136873977
4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
CID 862964

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of (Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine (CID 136874257) is (Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for (Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for (Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine is CSc1nnc(COc2ccccc2)n1/N=C\c1c(C)[nH]c2ccccc12.
What is the InChIKey of (Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine?
The InChIKey is DQWSEQJJMZCFDL-MTJSOVHGSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-14-17(16-10-6-7-11-18(16)22-14)12-21-25-19(23-24-20(25)27-2)13-26-15-8-4-3-5-9-15/h3-12,22H,13H2,1-2H3/b21-12-.
What are the key properties of (Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine?
(Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 377.47 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 136874257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).