N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide

C15H15N5OS — CID 121122688

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide
SMILESCc1nc(C)c(CNC(=O)c2cnn(-c3ccccc3)n2)s1
InChIInChI=1S/C15H15N5OS/c1-10-14(22-11(2)18-10)9-16-15(21)13-8-17-20(19-13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,21)
InChIKeyOSQSGTZGHBKXSL-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.27
Rot. Bonds4

About N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide (PubChem CID 121122688) has the molecular formula C15H15N5OS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide
PubChem CID121122688
Molecular FormulaC15H15N5OS
Molecular Weight313.39 g/mol
Exact Mass313.10
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide
SMILESCc1nc(C)c(CNC(=O)c2cnn(-c3ccccc3)n2)s1
InChIInChI=1S/C15H15N5OS/c1-10-14(22-11(2)18-10)9-16-15(21)13-8-17-20(19-13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,21)
InChIKeyOSQSGTZGHBKXSL-UHFFFAOYSA-N
XLogP2.27
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide (CID 121122688) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide is Cc1nc(C)c(CNC(=O)c2cnn(-c3ccccc3)n2)s1.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is OSQSGTZGHBKXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS/c1-10-14(22-11(2)18-10)9-16-15(21)13-8-17-20(19-13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,21).
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 313.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 121122688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).