1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide

C16H17N5OS — CID 17014872

IUPAC1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide
SMILESCCCc1c(C(=O)Nc2nccs2)nnn1-c1ccc(C)cc1
InChIInChI=1S/C16H17N5OS/c1-3-4-13-14(15(22)18-16-17-9-10-23-16)19-20-21(13)12-7-5-11(2)6-8-12/h5-10H,3-4H2,1-2H3,(H,17,18,22)
InChIKeyQVWSCJUMHJDXSD-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.24
Rot. Bonds5

About 1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide

1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide (PubChem CID 17014872) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide
PubChem CID17014872
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide
SMILESCCCc1c(C(=O)Nc2nccs2)nnn1-c1ccc(C)cc1
InChIInChI=1S/C16H17N5OS/c1-3-4-13-14(15(22)18-16-17-9-10-23-16)19-20-21(13)12-7-5-11(2)6-8-12/h5-10H,3-4H2,1-2H3,(H,17,18,22)
InChIKeyQVWSCJUMHJDXSD-UHFFFAOYSA-N
XLogP3.24
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide (CID 17014872) is 1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide is CCCc1c(C(=O)Nc2nccs2)nnn1-c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide?
The InChIKey is QVWSCJUMHJDXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-3-4-13-14(15(22)18-16-17-9-10-23-16)19-20-21(13)12-7-5-11(2)6-8-12/h5-10H,3-4H2,1-2H3,(H,17,18,22).
What are the key properties of 1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide?
1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-propyl-N-(1,3-thiazol-2-yl)triazole-4-carboxamide is sourced from PubChem (CID 17014872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).