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

C10H11N5OS — CID 69469579

IUPAC1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea
SMILESCNC(=O)Nc1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C10H11N5OS/c1-11-9(16)13-7-2-4-8(5-3-7)15-6-12-14-10(15)17/h2-6H,1H3,(H,14,17)(H2,11,13,16)
InChIKeyBSZXWYKMKMVCTI-UHFFFAOYSA-N
MW249.30 g/mol
LogP1.68
Rot. Bonds2

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

1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea (PubChem CID 69469579) has the molecular formula C10H11N5OS and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea
PubChem CID69469579
Molecular FormulaC10H11N5OS
Molecular Weight249.30 g/mol
Exact Mass249.07
IUPAC Name1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea
SMILESCNC(=O)Nc1ccc(-n2cn[nH]c2=S)cc1
InChIInChI=1S/C10H11N5OS/c1-11-9(16)13-7-2-4-8(5-3-7)15-6-12-14-10(15)17/h2-6H,1H3,(H,14,17)(H2,11,13,16)
InChIKeyBSZXWYKMKMVCTI-UHFFFAOYSA-N
XLogP1.68
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea?
The IUPAC name of 1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea (CID 69469579) is 1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea is CNC(=O)Nc1ccc(-n2cn[nH]c2=S)cc1.
What is the InChIKey of 1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea?
The InChIKey is BSZXWYKMKMVCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5OS/c1-11-9(16)13-7-2-4-8(5-3-7)15-6-12-14-10(15)17/h2-6H,1H3,(H,14,17)(H2,11,13,16).
What are the key properties of 1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea?
1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea has a molecular weight of 249.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)phenyl]urea is sourced from PubChem (CID 69469579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).