N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C25H24Cl2N4O2S — CID 19644376

IUPACN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCOc1cccc(CNn2cnnc2SCc2ccc(Cl)cc2)c1OCc1ccccc1Cl
InChIInChI=1S/C25H24Cl2N4O2S/c1-2-32-23-9-5-7-19(24(23)33-15-20-6-3-4-8-22(20)27)14-29-31-17-28-30-25(31)34-16-18-10-12-21(26)13-11-18/h3-13,17,29H,2,14-16H2,1H3
InChIKeyIFOLVGIGGFKYGO-UHFFFAOYSA-N
MW515.47 g/mol
LogP6.60
Rot. Bonds11

About N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 19644376) has the molecular formula C25H24Cl2N4O2S and a molecular weight of 515.47 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID19644376
Molecular FormulaC25H24Cl2N4O2S
Molecular Weight515.47 g/mol
Exact Mass514.10
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCOc1cccc(CNn2cnnc2SCc2ccc(Cl)cc2)c1OCc1ccccc1Cl
InChIInChI=1S/C25H24Cl2N4O2S/c1-2-32-23-9-5-7-19(24(23)33-15-20-6-3-4-8-22(20)27)14-29-31-17-28-30-25(31)34-16-18-10-12-21(26)13-11-18/h3-13,17,29H,2,14-16H2,1H3
InChIKeyIFOLVGIGGFKYGO-UHFFFAOYSA-N
XLogP6.60
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 1017300
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 19644648
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 1017301
1-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17206090
3-[(2-chlorophenyl)methylsulfanyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine
CID 1017030
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 17206158
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine;hydrochloride
CID 17206157
2-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethanamine
CID 60905689
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 17212716
(Z)-N-[3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-(2-ethoxyphenyl)methanimine
CID 7574940
[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methanol
CID 4736676
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 17216180

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 19644376) is N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCOc1cccc(CNn2cnnc2SCc2ccc(Cl)cc2)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is IFOLVGIGGFKYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O2S/c1-2-32-23-9-5-7-19(24(23)33-15-20-6-3-4-8-22(20)27)14-29-31-17-28-30-25(31)34-16-18-10-12-21(26)13-11-18/h3-13,17,29H,2,14-16H2,1H3.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 515.47 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-[(4-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 19644376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).