1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea

C18H18N6O2S — CID 2814556

IUPAC1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea
SMILESCn1c(SCC(=O)NNC(=O)Nc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H18N6O2S/c1-24-16(13-8-4-2-5-9-13)21-23-18(24)27-12-15(25)20-22-17(26)19-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,25)(H2,19,22,26)
InChIKeyOQXNIUSTVMHMQL-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.43
Rot. Bonds5

About 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea

1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea (PubChem CID 2814556) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea
PubChem CID2814556
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea
SMILESCn1c(SCC(=O)NNC(=O)Nc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H18N6O2S/c1-24-16(13-8-4-2-5-9-13)21-23-18(24)27-12-15(25)20-22-17(26)19-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,25)(H2,19,22,26)
InChIKeyOQXNIUSTVMHMQL-UHFFFAOYSA-N
XLogP2.43
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea?
The IUPAC name of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea (CID 2814556) is 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea.
What is the SMILES notation for 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea?
The canonical SMILES for 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea is Cn1c(SCC(=O)NNC(=O)Nc2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea?
The InChIKey is OQXNIUSTVMHMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-24-16(13-8-4-2-5-9-13)21-23-18(24)27-12-15(25)20-22-17(26)19-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,25)(H2,19,22,26).
What are the key properties of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea?
1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea has a molecular weight of 382.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylurea is sourced from PubChem (CID 2814556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).