2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C20H21N5O3S — CID 2459017

IUPAC2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1-c1nnc(SCC(=O)O)n1N=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C20H21N5O3S/c1-24(2)15-10-8-14(9-11-15)12-21-25-19(16-6-4-5-7-17(16)28-3)22-23-20(25)29-13-18(26)27/h4-12H,13H2,1-3H3,(H,26,27)
InChIKeyZCDQTLVEVNVEAW-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.08
Rot. Bonds8

About 2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 2459017) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID2459017
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1-c1nnc(SCC(=O)O)n1N=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C20H21N5O3S/c1-24(2)15-10-8-14(9-11-15)12-21-25-19(16-6-4-5-7-17(16)28-3)22-23-20(25)29-13-18(26)27/h4-12H,13H2,1-3H3,(H,26,27)
InChIKeyZCDQTLVEVNVEAW-UHFFFAOYSA-N
XLogP3.08
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)iminomethyl]-N,N-dimethylaniline
CID 78529981
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CID 6879027
2-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9180874
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 40581553
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3167180
1-(2-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18078961
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CID 9181050
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 39921658
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 7515663
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2089777
N-butyl-2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9341372
N-ethyl-N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 2459017) is 2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is COc1ccccc1-c1nnc(SCC(=O)O)n1N=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZCDQTLVEVNVEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-24(2)15-10-8-14(9-11-15)12-21-25-19(16-6-4-5-7-17(16)28-3)22-23-20(25)29-13-18(26)27/h4-12H,13H2,1-3H3,(H,26,27).
What are the key properties of 2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 411.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(dimethylamino)phenyl]methylideneamino]-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 2459017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).