2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide

C21H31N5O3S — CID 110521907

IUPAC2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide
SMILESCCOc1cc(/C=N\n2c(SC)nnc2C(C)C)ccc1OCC(=O)N(CC)CC
InChIInChI=1S/C21H31N5O3S/c1-7-25(8-2)19(27)14-29-17-11-10-16(12-18(17)28-9-3)13-22-26-20(15(4)5)23-24-21(26)30-6/h10-13,15H,7-9,14H2,1-6H3/b22-13-
InChIKeyYLTYXIAHSWMNMV-XKZIYDEJSA-N
MW433.58 g/mol
LogP3.65
Rot. Bonds11

About 2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide

2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide (PubChem CID 110521907) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide
PubChem CID110521907
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC Name2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide
SMILESCCOc1cc(/C=N\n2c(SC)nnc2C(C)C)ccc1OCC(=O)N(CC)CC
InChIInChI=1S/C21H31N5O3S/c1-7-25(8-2)19(27)14-29-17-11-10-16(12-18(17)28-9-3)13-22-26-20(15(4)5)23-24-21(26)30-6/h10-13,15H,7-9,14H2,1-6H3/b22-13-
InChIKeyYLTYXIAHSWMNMV-XKZIYDEJSA-N
XLogP3.65
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-hexoxy-3-methoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522062
2-[2-ethoxy-4-[(E)-[(4-fluorophenyl)hydrazinylidene]methyl]phenoxy]-N,N-diethylacetamide
CID 110506196
4-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 71950266
(Z)-1-(3-bromo-5-ethoxy-4-propoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522002
(Z)-1-(4-butoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521957
(E)-1-(3,4-diethoxyphenyl)-N-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)methanimine
CID 6859997
(Z)-1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521985
(Z)-1-(4-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110522097
(Z)-1-(3-fluorophenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521971
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-(4-ethoxyphenyl)methanimine
CID 6221445
(Z)-1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)methanimine
CID 110521914
2-[4-[[(3-chlorophenyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-diethylacetamide
CID 110840203

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide (CID 110521907) is 2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide is CCOc1cc(/C=N\n2c(SC)nnc2C(C)C)ccc1OCC(=O)N(CC)CC.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide?
The InChIKey is YLTYXIAHSWMNMV-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-7-25(8-2)19(27)14-29-17-11-10-16(12-18(17)28-9-3)13-22-26-20(15(4)5)23-24-21(26)30-6/h10-13,15H,7-9,14H2,1-6H3/b22-13-.
What are the key properties of 2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide?
2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide has a molecular weight of 433.58 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-(3-methylsulfanyl-5-propan-2-yl-1,2,4-triazol-4-yl)iminomethyl]phenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 110521907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).