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

C30H33Cl2N6O4+ — CID 158667314

IUPAC5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
SMILESC#CC(=O)OC(C)C.Cc1ccc(-c2nc[n+](/C=C\C(=O)OC(C)C)[nH]2)cc1Cl.Cc1ccc(-c2ncn[nH]2)cc1Cl
InChIInChI=1S/C15H16ClN3O2.C9H8ClN3.C6H8O2/c1-10(2)21-14(20)6-7-19-9-17-15(18-19)12-5-4-11(3)13(16)8-12;1-6-2-3-7(4-8(6)10)9-11-5-12-13-9;1-4-6(7)8-5(2)3/h4-10H,1-3H3;2-5H,1H3,(H,11,12,13);1,5H,2-3H3/p+1/b7-6-;;
InChIKeyZSHZUHGGELIPEX-AQTVDGORSA-O
MW612.54 g/mol
LogP5.75
Rot. Bonds6

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

5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate (PubChem CID 158667314) has the molecular formula C30H33Cl2N6O4+ and a molecular weight of 612.54 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
PubChem CID158667314
Molecular FormulaC30H33Cl2N6O4+
Molecular Weight612.54 g/mol
Exact Mass611.19
IUPAC Name5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate
SMILESC#CC(=O)OC(C)C.Cc1ccc(-c2nc[n+](/C=C\C(=O)OC(C)C)[nH]2)cc1Cl.Cc1ccc(-c2ncn[nH]2)cc1Cl
InChIInChI=1S/C15H16ClN3O2.C9H8ClN3.C6H8O2/c1-10(2)21-14(20)6-7-19-9-17-15(18-19)12-5-4-11(3)13(16)8-12;1-6-2-3-7(4-8(6)10)9-11-5-12-13-9;1-4-6(7)8-5(2)3/h4-10H,1-3H3;2-5H,1H3,(H,11,12,13);1,5H,2-3H3/p+1/b7-6-;;
InChIKeyZSHZUHGGELIPEX-AQTVDGORSA-O
XLogP5.75
TPSA126.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate (CID 158667314) is 5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate is C#CC(=O)OC(C)C.Cc1ccc(-c2nc[n+](/C=C\C(=O)OC(C)C)[nH]2)cc1Cl.Cc1ccc(-c2ncn[nH]2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
The InChIKey is ZSHZUHGGELIPEX-AQTVDGORSA-O. The full InChI is InChI=1S/C15H16ClN3O2.C9H8ClN3.C6H8O2/c1-10(2)21-14(20)6-7-19-9-17-15(18-19)12-5-4-11(3)13(16)8-12;1-6-2-3-7(4-8(6)10)9-11-5-12-13-9;1-4-6(7)8-5(2)3/h4-10H,1-3H3;2-5H,1H3,(H,11,12,13);1,5H,2-3H3/p+1/b7-6-;;.
What are the key properties of 5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate?
5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate has a molecular weight of 612.54 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazole;propan-2-yl (Z)-3-[5-(3-chloro-4-methylphenyl)-1H-1,2,4-triazol-2-ium-2-yl]prop-2-enoate;propan-2-yl prop-2-ynoate is sourced from PubChem (CID 158667314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).