5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

C19H13Cl2N5OS — CID 24991675

IUPAC5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(-c3ccc(Cl)nc3)cc2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C19H13Cl2N5OS/c20-17-7-3-13(9-22-17)12-1-4-15(5-2-12)26-11-14(24-25-26)10-23-19(27)16-6-8-18(21)28-16/h1-9,11H,10H2,(H,23,27)
InChIKeyUKSQOQISMPHDNF-UHFFFAOYSA-N
MW430.32 g/mol
LogP4.63
Rot. Bonds5

About 5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 24991675) has the molecular formula C19H13Cl2N5OS and a molecular weight of 430.32 g/mol. Its IUPAC name is 5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID24991675
Molecular FormulaC19H13Cl2N5OS
Molecular Weight430.32 g/mol
Exact Mass429.02
IUPAC Name5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2ccc(-c3ccc(Cl)nc3)cc2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C19H13Cl2N5OS/c20-17-7-3-13(9-22-17)12-1-4-15(5-2-12)26-11-14(24-25-26)10-23-19(27)16-6-8-18(21)28-16/h1-9,11H,10H2,(H,23,27)
InChIKeyUKSQOQISMPHDNF-UHFFFAOYSA-N
XLogP4.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 24991675) is 5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is O=C(NCc1cn(-c2ccc(-c3ccc(Cl)nc3)cc2)nn1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is UKSQOQISMPHDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N5OS/c20-17-7-3-13(9-22-17)12-1-4-15(5-2-12)26-11-14(24-25-26)10-23-19(27)16-6-8-18(21)28-16/h1-9,11H,10H2,(H,23,27).
What are the key properties of 5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 430.32 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-[4-(6-chloro-3-pyridinyl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 24991675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).