5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one

C15H15N7OS — CID 3001606

IUPAC5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one
SMILESC=CCn1c(-c2ccc(/N=N/c3c(C)[nH][nH]c3=O)cc2)n[nH]c1=S
InChIInChI=1S/C15H15N7OS/c1-3-8-22-13(19-21-15(22)24)10-4-6-11(7-5-10)17-18-12-9(2)16-20-14(12)23/h3-7H,1,8H2,2H3,(H,21,24)(H2,16,20,23)/b18-17+
InChIKeyCZIDPYTXIFMIIL-ISLYRVAYSA-N
MW341.40 g/mol
LogP3.53
Rot. Bonds5

About 5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one (PubChem CID 3001606) has the molecular formula C15H15N7OS and a molecular weight of 341.40 g/mol. Its IUPAC name is 5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one
PubChem CID3001606
Molecular FormulaC15H15N7OS
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Name5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one
SMILESC=CCn1c(-c2ccc(/N=N/c3c(C)[nH][nH]c3=O)cc2)n[nH]c1=S
InChIInChI=1S/C15H15N7OS/c1-3-8-22-13(19-21-15(22)24)10-4-6-11(7-5-10)17-18-12-9(2)16-20-14(12)23/h3-7H,1,8H2,2H3,(H,21,24)(H2,16,20,23)/b18-17+
InChIKeyCZIDPYTXIFMIIL-ISLYRVAYSA-N
XLogP3.53
TPSA106.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one (CID 3001606) is 5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one is C=CCn1c(-c2ccc(/N=N/c3c(C)[nH][nH]c3=O)cc2)n[nH]c1=S.
What is the InChIKey of 5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
The InChIKey is CZIDPYTXIFMIIL-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H15N7OS/c1-3-8-22-13(19-21-15(22)24)10-4-6-11(7-5-10)17-18-12-9(2)16-20-14(12)23/h3-7H,1,8H2,2H3,(H,21,24)(H2,16,20,23)/b18-17+.
What are the key properties of 5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one has a molecular weight of 341.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[4-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)phenyl]diazenyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3001606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).