3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H14N6OS — CID 848943

IUPAC3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1
InChIInChI=1S/C16H14N6OS/c1-23-12-8-6-11(7-9-12)22-15(18-19-16(22)24)10-21-14-5-3-2-4-13(14)17-20-21/h2-9H,10H2,1H3,(H,19,24)
InChIKeyWBISDWYGOTUECT-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.73
Rot. Bonds4

About 3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 848943) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID848943
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC Name3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1
InChIInChI=1S/C16H14N6OS/c1-23-12-8-6-11(7-9-12)22-15(18-19-16(22)24)10-21-14-5-3-2-4-13(14)17-20-21/h2-9H,10H2,1H3,(H,19,24)
InChIKeyWBISDWYGOTUECT-UHFFFAOYSA-N
XLogP2.73
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 848943) is 3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(Cn3nnc4ccccc43)n[nH]c2=S)cc1.
What is the InChIKey of 3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WBISDWYGOTUECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c1-23-12-8-6-11(7-9-12)22-15(18-19-16(22)24)10-21-14-5-3-2-4-13(14)17-20-21/h2-9H,10H2,1H3,(H,19,24).
What are the key properties of 3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 338.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 848943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).