1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine

C21H27N5O2S — CID 42481113

IUPAC1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCCOc1cc(CN(C)Cc2nnc(SCc3ccncc3)n2C)ccc1OC
InChIInChI=1S/C21H27N5O2S/c1-5-28-19-12-17(6-7-18(19)27-4)13-25(2)14-20-23-24-21(26(20)3)29-15-16-8-10-22-11-9-16/h6-12H,5,13-15H2,1-4H3
InChIKeyLVYMBMSSTKYPTD-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.54
Rot. Bonds10

About 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine

1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine (PubChem CID 42481113) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
PubChem CID42481113
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
SMILESCCOc1cc(CN(C)Cc2nnc(SCc3ccncc3)n2C)ccc1OC
InChIInChI=1S/C21H27N5O2S/c1-5-28-19-12-17(6-7-18(19)27-4)13-25(2)14-20-23-24-21(26(20)3)29-15-16-8-10-22-11-9-16/h6-12H,5,13-15H2,1-4H3
InChIKeyLVYMBMSSTKYPTD-UHFFFAOYSA-N
XLogP3.54
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 42429778
1-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylmethanamine
CID 142063671
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26348253
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 42345654
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
1-(4-methoxy-3-methylphenyl)-N-methyl-N-[[4-[[(2R)-oxolan-2-yl]methyl]-5-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine
CID 26344204
N-[(3-ethoxy-4-methoxyphenyl)methyl]-N,1,3-trimethylpyrazolo[5,4-d]pyrimidin-4-amine
CID 70771413
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridin-4-amine
CID 154730251
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-1-(2-prop-2-enoxyphenyl)methanamine
CID 118754728
2-(4-ethoxy-3-methoxyphenyl)-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 16511439
3-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19632068

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The IUPAC name of 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine (CID 42481113) is 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine.
What is the SMILES notation for 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The canonical SMILES for 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is CCOc1cc(CN(C)Cc2nnc(SCc3ccncc3)n2C)ccc1OC.
What is the InChIKey of 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
The InChIKey is LVYMBMSSTKYPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-5-28-19-12-17(6-7-18(19)27-4)13-25(2)14-20-23-24-21(26(20)3)29-15-16-8-10-22-11-9-16/h6-12H,5,13-15H2,1-4H3.
What are the key properties of 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine?
1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine has a molecular weight of 413.55 g/mol, XLogP of 3.54, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methoxyphenyl)-N-methyl-N-[[4-methyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]methanamine is sourced from PubChem (CID 42481113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).