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

C18H19N5O2S — CID 3904155

IUPAC1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea
SMILESCOc1ccc(Cc2n[nH]c(=S)n2NC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C18H19N5O2S/c1-12-3-7-14(8-4-12)19-17(24)22-23-16(20-21-18(23)26)11-13-5-9-15(25-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,26)(H2,19,22,24)
InChIKeyRDQBADNBPMQCKE-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.62
Rot. Bonds5

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

1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea (PubChem CID 3904155) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea
PubChem CID3904155
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea
SMILESCOc1ccc(Cc2n[nH]c(=S)n2NC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C18H19N5O2S/c1-12-3-7-14(8-4-12)19-17(24)22-23-16(20-21-18(23)26)11-13-5-9-15(25-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,26)(H2,19,22,24)
InChIKeyRDQBADNBPMQCKE-UHFFFAOYSA-N
XLogP3.62
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea (CID 3904155) is 1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea is COc1ccc(Cc2n[nH]c(=S)n2NC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea?
The InChIKey is RDQBADNBPMQCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-12-3-7-14(8-4-12)19-17(24)22-23-16(20-21-18(23)26)11-13-5-9-15(25-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,26)(H2,19,22,24).
What are the key properties of 1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea?
1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea has a molecular weight of 369.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methoxyphenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 3904155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).