5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide

C21H25N5O3S — CID 20862640

IUPAC5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)cc1OC
InChIInChI=1S/C21H25N5O3S/c1-28-17-9-6-14(12-18(17)29-2)10-11-23-21(27)19-20(22)26(25-24-19)13-15-4-7-16(30-3)8-5-15/h4-9,12H,10-11,13,22H2,1-3H3,(H,23,27)
InChIKeyAMWRLRZFXBSYDY-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.62
Rot. Bonds9

About 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide

5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide (PubChem CID 20862640) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
PubChem CID20862640
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)cc1OC
InChIInChI=1S/C21H25N5O3S/c1-28-17-9-6-14(12-18(17)29-2)10-11-23-21(27)19-20(22)26(25-24-19)13-15-4-7-16(30-3)8-5-15/h4-9,12H,10-11,13,22H2,1-3H3,(H,23,27)
InChIKeyAMWRLRZFXBSYDY-UHFFFAOYSA-N
XLogP2.62
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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5-amino-1-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]triazole-4-carboxamide
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5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
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N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
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N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide (CID 20862640) is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide is COc1ccc(CCNC(=O)c2nnn(Cc3ccc(SC)cc3)c2N)cc1OC.
What is the InChIKey of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide?
The InChIKey is AMWRLRZFXBSYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-28-17-9-6-14(12-18(17)29-2)10-11-23-21(27)19-20(22)26(25-24-19)13-15-4-7-16(30-3)8-5-15/h4-9,12H,10-11,13,22H2,1-3H3,(H,23,27).
What are the key properties of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide?
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 20862640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).