1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide

C19H15Cl2N7OS — CID 162696652

IUPAC1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CSc2cccn2-n2ccnc21)c1ncn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H15Cl2N7OS/c20-13-3-1-4-14(21)12(13)9-26-11-23-17(25-26)19(29)24-15-10-30-16-5-2-7-27(16)28-8-6-22-18(15)28/h1-8,11,15H,9-10H2,(H,24,29)
InChIKeyXCEQGQQSVJFIDF-UHFFFAOYSA-N
MW460.35 g/mol
LogP3.52
Rot. Bonds4

About 1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide

1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 162696652) has the molecular formula C19H15Cl2N7OS and a molecular weight of 460.35 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide
PubChem CID162696652
Molecular FormulaC19H15Cl2N7OS
Molecular Weight460.35 g/mol
Exact Mass459.04
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CSc2cccn2-n2ccnc21)c1ncn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H15Cl2N7OS/c20-13-3-1-4-14(21)12(13)9-26-11-23-17(25-26)19(29)24-15-10-30-16-5-2-7-27(16)28-8-6-22-18(15)28/h1-8,11,15H,9-10H2,(H,24,29)
InChIKeyXCEQGQQSVJFIDF-UHFFFAOYSA-N
XLogP3.52
TPSA82.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide (CID 162696652) is 1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide is O=C(NC1CSc2cccn2-n2ccnc21)c1ncn(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is XCEQGQQSVJFIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N7OS/c20-13-3-1-4-14(21)12(13)9-26-11-23-17(25-26)19(29)24-15-10-30-16-5-2-7-27(16)28-8-6-22-18(15)28/h1-8,11,15H,9-10H2,(H,24,29).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide?
1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 460.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-N-(9-thia-1,2,5-triazatricyclo[8.3.0.02,6]trideca-3,5,10,12-tetraen-7-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162696652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).