methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide)

C65H66ClN15O3 — CID 159123753

About methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide)

methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide) (PubChem CID 159123753) has the molecular formula C65H66ClN15O3 and a molecular weight of 1140.80 g/mol. Its IUPAC name is methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide).

Molecular Properties

• Compound Name: methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide)
• PubChem CID: 159123753
• Molecular Formula: C65H66ClN15O3
• Molecular Weight: 1140.80 g/mol
• Exact Mass: 1139.52
• IUPAC Name: methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide)
• SMILES: C.C.CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccccc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccccc3c2)n1.O=C(Cl)c1ccc2ccccc2c1
• InChI: InChI=1S/2C21H19N5O.C11H7ClO.C10H13N5.2CH4/c2*1-14(2)26-13-22-25-20(26)18-8-5-9-19(23-18)24-21(27)17-11-10-15-6-3-4-7-16(15)12-17;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-14H,1-2H3,(H,23,24,27);1-7H;3-7H,1-2H3,(H2,11,13);2*1H4
• InChIKey: KGAHADZUMNRVHT-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 232.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1140.80
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide)?

The IUPAC name of methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide) (CID 159123753) is methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide).

What is the SMILES notation for methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide)?

The canonical SMILES for methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide) is C.C.CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccccc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ccccc3c2)n1.O=C(Cl)c1ccc2ccccc2c1.

What is the InChIKey of methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide)?

The InChIKey is KGAHADZUMNRVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19N5O.C11H7ClO.C10H13N5.2CH4/c2*1-14(2)26-13-22-25-20(26)18-8-5-9-19(23-18)24-21(27)17-11-10-15-6-3-4-7-16(15)12-17;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-14H,1-2H3,(H,23,24,27);1-7H;3-7H,1-2H3,(H2,11,13);2*1H4.

What are the key properties of methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide)?

methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide) has a molecular weight of 1140.80 g/mol, XLogP of 14.65, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methane;naphthalene-2-carbonyl chloride;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]naphthalene-2-carboxamide) is sourced from PubChem (CID 159123753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).