1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide

C27H23N5OS — CID 31031236

IUPAC1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide
SMILESO=C(c1cn(Cc2ccccc2)nn1)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H23N5OS/c33-26(24-19-31(30-29-24)18-22-12-6-2-7-13-22)32(17-16-21-10-4-1-5-11-21)27-28-25(20-34-27)23-14-8-3-9-15-23/h1-15,19-20H,16-18H2
InChIKeySDZROLWGECTMAT-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.34
Rot. Bonds8

About 1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide

1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide (PubChem CID 31031236) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide
PubChem CID31031236
Molecular FormulaC27H23N5OS
Molecular Weight465.58 g/mol
Exact Mass465.16
IUPAC Name1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide
SMILESO=C(c1cn(Cc2ccccc2)nn1)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C27H23N5OS/c33-26(24-19-31(30-29-24)18-22-12-6-2-7-13-22)32(17-16-21-10-4-1-5-11-21)27-28-25(20-34-27)23-14-8-3-9-15-23/h1-15,19-20H,16-18H2
InChIKeySDZROLWGECTMAT-UHFFFAOYSA-N
XLogP5.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide (CID 31031236) is 1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide is O=C(c1cn(Cc2ccccc2)nn1)N(CCc1ccccc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide?
The InChIKey is SDZROLWGECTMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS/c33-26(24-19-31(30-29-24)18-22-12-6-2-7-13-22)32(17-16-21-10-4-1-5-11-21)27-28-25(20-34-27)23-14-8-3-9-15-23/h1-15,19-20H,16-18H2.
What are the key properties of 1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide?
1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 31031236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).