N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine

C24H27ClN6O3S — CID 142353776

About N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine

N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine (PubChem CID 142353776) has the molecular formula C24H27ClN6O3S and a molecular weight of 515.04 g/mol. Its IUPAC name is N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine
• PubChem CID: 142353776
• Molecular Formula: C24H27ClN6O3S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.16
• IUPAC Name: N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(CCc2ccco2)nnc1NSC(C)C(C)c1ncc(Cl)cn1
• InChI: InChI=1S/C24H27ClN6O3S/c1-15(23-26-13-17(25)14-27-23)16(2)35-30-24-29-28-21(11-10-18-7-6-12-34-18)31(24)22-19(32-3)8-5-9-20(22)33-4/h5-9,12-16H,10-11H2,1-4H3,(H,29,30)
• InChIKey: VWEQJHDOVHPRRW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 100.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine?

The IUPAC name of N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine (CID 142353776) is N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine?

The canonical SMILES for N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(CCc2ccco2)nnc1NSC(C)C(C)c1ncc(Cl)cn1.

What is the InChIKey of N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine?

The InChIKey is VWEQJHDOVHPRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3S/c1-15(23-26-13-17(25)14-27-23)16(2)35-30-24-29-28-21(11-10-18-7-6-12-34-18)31(24)22-19(32-3)8-5-9-20(22)33-4/h5-9,12-16H,10-11H2,1-4H3,(H,29,30).

What are the key properties of N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine?

N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine has a molecular weight of 515.04 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(5-chloropyrimidin-2-yl)butan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-[2-(furan-2-yl)ethyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 142353776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).