3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate

C38H41N7O4 — CID 160979994

IUPAC3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
SMILESC#CC(=O)OC(C)C.Cc1cccc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cccc(-c2ncn[nH]2)c1.Cc1cccc(C#N)c1
InChIInChI=1S/C15H17N3O2.C9H9N3.C8H7N.C6H8O2/c1-11(2)20-14(19)7-8-18-10-16-15(17-18)13-6-4-5-12(3)9-13;1-7-3-2-4-8(5-7)9-10-6-11-12-9;1-7-3-2-4-8(5-7)6-9;1-4-6(7)8-5(2)3/h4-11H,1-3H3;2-6H,1H3,(H,10,11,12);2-5H,1H3;1,5H,2-3H3/b8-7-;;;
InChIKeySZJRIXJCDAKEGK-IRYVOTIRSA-N
MW659.79 g/mol
LogP6.89
Rot. Bonds6

About 3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate

3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate (PubChem CID 160979994) has the molecular formula C38H41N7O4 and a molecular weight of 659.79 g/mol. Its IUPAC name is 3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate.

Molecular Properties

Compound Name3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
PubChem CID160979994
Molecular FormulaC38H41N7O4
Molecular Weight659.79 g/mol
Exact Mass659.32
IUPAC Name3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
SMILESC#CC(=O)OC(C)C.Cc1cccc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cccc(-c2ncn[nH]2)c1.Cc1cccc(C#N)c1
InChIInChI=1S/C15H17N3O2.C9H9N3.C8H7N.C6H8O2/c1-11(2)20-14(19)7-8-18-10-16-15(17-18)13-6-4-5-12(3)9-13;1-7-3-2-4-8(5-7)9-10-6-11-12-9;1-7-3-2-4-8(5-7)6-9;1-4-6(7)8-5(2)3/h4-11H,1-3H3;2-6H,1H3,(H,10,11,12);2-5H,1H3;1,5H,2-3H3/b8-7-;;;
InChIKeySZJRIXJCDAKEGK-IRYVOTIRSA-N
XLogP6.89
TPSA148.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The IUPAC name of 3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate (CID 160979994) is 3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate.
What is the SMILES notation for 3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The canonical SMILES for 3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate is C#CC(=O)OC(C)C.Cc1cccc(-c2ncn(/C=C\C(=O)OC(C)C)n2)c1.Cc1cccc(-c2ncn[nH]2)c1.Cc1cccc(C#N)c1.
What is the InChIKey of 3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The InChIKey is SZJRIXJCDAKEGK-IRYVOTIRSA-N. The full InChI is InChI=1S/C15H17N3O2.C9H9N3.C8H7N.C6H8O2/c1-11(2)20-14(19)7-8-18-10-16-15(17-18)13-6-4-5-12(3)9-13;1-7-3-2-4-8(5-7)9-10-6-11-12-9;1-7-3-2-4-8(5-7)6-9;1-4-6(7)8-5(2)3/h4-11H,1-3H3;2-6H,1H3,(H,10,11,12);2-5H,1H3;1,5H,2-3H3/b8-7-;;;.
What are the key properties of 3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate has a molecular weight of 659.79 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzonitrile;5-(3-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[3-(3-methylphenyl)-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl prop-2-ynoate is sourced from PubChem (CID 160979994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).