1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea

C13H17N5O2S — CID 6489506

IUPAC1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCOc1ccccc1NC(=O)NCc1nnc(SC)n1C
InChIInChI=1S/C13H17N5O2S/c1-18-11(16-17-13(18)21-3)8-14-12(19)15-9-6-4-5-7-10(9)20-2/h4-7H,8H2,1-3H3,(H2,14,15,19)
InChIKeyBBRUSCNMVOIFAT-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.87
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea

1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 6489506) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID6489506
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCOc1ccccc1NC(=O)NCc1nnc(SC)n1C
InChIInChI=1S/C13H17N5O2S/c1-18-11(16-17-13(18)21-3)8-14-12(19)15-9-6-4-5-7-10(9)20-2/h4-7H,8H2,1-3H3,(H2,14,15,19)
InChIKeyBBRUSCNMVOIFAT-UHFFFAOYSA-N
XLogP1.87
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-2-((4-methyl-5-((2-oxobenzo[d]thiazol-3(2H)-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 5307258
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1083045
N-(2-Methoxy-phenyl)-6-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 644453
N-(2-Methoxy-phenyl)-2-(5-methyl-4-phenethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 646738
{4-(2-Methoxy-phenyl)-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetonitrile
CID 650982
2-[[4-(2-Ethoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 653234
Methyl 2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 655089
N-Benzyl-2-{4-(2-methoxy-phenyl)-5-[(4-methoxy-phenylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1156602
2-(5-{[(4-methoxyphenyl)amino]methyl}-4-methyl(1,2,4-triazol-3-ylthio))-N-phen ylacetamide
CID 1164715
2-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 1295953
2-[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-methoxyphenyl)acetamide
CID 2233423

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea (CID 6489506) is 1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea is COc1ccccc1NC(=O)NCc1nnc(SC)n1C.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is BBRUSCNMVOIFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-18-11(16-17-13(18)21-3)8-14-12(19)15-9-6-4-5-7-10(9)20-2/h4-7H,8H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea?
1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 307.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 6489506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).