methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C14H18N4O3S — CID 655089

IUPACmethyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNc2ccc(OC)cc2)n1C
InChIInChI=1S/C14H18N4O3S/c1-18-12(16-17-14(18)22-9-13(19)21-3)8-15-10-4-6-11(20-2)7-5-10/h4-7,15H,8-9H2,1-3H3
InChIKeyUQPVKFKRGXANCZ-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.70
Rot. Bonds7

About methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 655089) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID655089
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Namemethyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CNc2ccc(OC)cc2)n1C
InChIInChI=1S/C14H18N4O3S/c1-18-12(16-17-14(18)22-9-13(19)21-3)8-15-10-4-6-11(20-2)7-5-10/h4-7,15H,8-9H2,1-3H3
InChIKeyUQPVKFKRGXANCZ-UHFFFAOYSA-N
XLogP1.70
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 670664
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
2-[(4-amino-5-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 659667
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{4-ethyl-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 647082
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1144272
N-(4-methoxyphenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3140955
2-[5-[(4-Fluoro-phenylamino)-methyl]-4-(3-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650953
{4-(2-Methoxy-phenyl)-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetonitrile
CID 650982
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{5-[(4-methoxy-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
CID 653804
2-{[4-(4-ethoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665942
2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666191
2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 666200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 655089) is methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CNc2ccc(OC)cc2)n1C.
What is the InChIKey of methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is UQPVKFKRGXANCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-18-12(16-17-14(18)22-9-13(19)21-3)8-15-10-4-6-11(20-2)7-5-10/h4-7,15H,8-9H2,1-3H3.
What are the key properties of methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 322.39 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 655089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).