5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C17H16N6O — CID 129440524

IUPAC5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NN=C/C=C\c3ccccc3)nc2n1
InChIInChI=1S/C17H16N6O/c1-12-11-13(2)23-17(19-12)20-15(22-23)16(24)21-18-10-6-9-14-7-4-3-5-8-14/h3-11H,1-2H3,(H,21,24)/b9-6-,18-10?
InChIKeyTYFJBADYIUCBKM-BMWAZNHVSA-N
MW320.36 g/mol
LogP2.17
Rot. Bonds4

About 5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 129440524) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID129440524
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NN=C/C=C\c3ccccc3)nc2n1
InChIInChI=1S/C17H16N6O/c1-12-11-13(2)23-17(19-12)20-15(22-23)16(24)21-18-10-6-9-14-7-4-3-5-8-14/h3-11H,1-2H3,(H,21,24)/b9-6-,18-10?
InChIKeyTYFJBADYIUCBKM-BMWAZNHVSA-N
XLogP2.17
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 129440524) is 5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)NN=C/C=C\c3ccccc3)nc2n1.
What is the InChIKey of 5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is TYFJBADYIUCBKM-BMWAZNHVSA-N. The full InChI is InChI=1S/C17H16N6O/c1-12-11-13(2)23-17(19-12)20-15(22-23)16(24)21-18-10-6-9-14-7-4-3-5-8-14/h3-11H,1-2H3,(H,21,24)/b9-6-,18-10?.
What are the key properties of 5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 320.36 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 129440524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).