N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide

C16H16N6OS — CID 75430500

IUPACN-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide
SMILESC=CCNc1ncc(C(=O)Nc2nncn2Cc2ccccc2)s1
InChIInChI=1S/C16H16N6OS/c1-2-8-17-16-18-9-13(24-16)14(23)20-15-21-19-11-22(15)10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2,(H,17,18)(H,20,21,23)
InChIKeyWEBKWBSUCBXSEJ-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.63
Rot. Bonds7

About N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide

N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide (PubChem CID 75430500) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide
PubChem CID75430500
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC NameN-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide
SMILESC=CCNc1ncc(C(=O)Nc2nncn2Cc2ccccc2)s1
InChIInChI=1S/C16H16N6OS/c1-2-8-17-16-18-9-13(24-16)14(23)20-15-21-19-11-22(15)10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2,(H,17,18)(H,20,21,23)
InChIKeyWEBKWBSUCBXSEJ-UHFFFAOYSA-N
XLogP2.63
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide (CID 75430500) is N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide is C=CCNc1ncc(C(=O)Nc2nncn2Cc2ccccc2)s1.
What is the InChIKey of N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide?
The InChIKey is WEBKWBSUCBXSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS/c1-2-8-17-16-18-9-13(24-16)14(23)20-15-21-19-11-22(15)10-12-6-4-3-5-7-12/h2-7,9,11H,1,8,10H2,(H,17,18)(H,20,21,23).
What are the key properties of N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide?
N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzyl-1,2,4-triazol-3-yl)-2-(prop-2-enylamino)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 75430500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).