N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine

C23H27F2N5O3S — CID 145191293

About N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine

N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine (PubChem CID 145191293) has the molecular formula C23H27F2N5O3S and a molecular weight of 491.56 g/mol. Its IUPAC name is N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
• PubChem CID: 145191293
• Molecular Formula: C23H27F2N5O3S
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.18
• IUPAC Name: N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
• SMILES: COc1cccc(-c2nnc(NSC(C)CC3CC(F)(F)C3)n2-c2c(OC)cccc2OC)n1
• InChI: InChI=1S/C23H27F2N5O3S/c1-14(11-15-12-23(24,25)13-15)34-29-22-28-27-21(16-7-5-10-19(26-16)33-4)30(22)20-17(31-2)8-6-9-18(20)32-3/h5-10,14-15H,11-13H2,1-4H3,(H,28,29)
• InChIKey: COKVZOOFLILRLQ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The IUPAC name of N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine (CID 145191293) is N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine.

What is the SMILES notation for N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The canonical SMILES for N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine is COc1cccc(-c2nnc(NSC(C)CC3CC(F)(F)C3)n2-c2c(OC)cccc2OC)n1.

What is the InChIKey of N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

The InChIKey is COKVZOOFLILRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O3S/c1-14(11-15-12-23(24,25)13-15)34-29-22-28-27-21(16-7-5-10-19(26-16)33-4)30(22)20-17(31-2)8-6-9-18(20)32-3/h5-10,14-15H,11-13H2,1-4H3,(H,28,29).

What are the key properties of N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine?

N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine has a molecular weight of 491.56 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,3-difluorocyclobutyl)propan-2-ylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 145191293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).