methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

C20H23N8S+ — CID 9285039

About methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium

methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (PubChem CID 9285039) has the molecular formula C20H23N8S+ and a molecular weight of 407.53 g/mol. Its IUPAC name is methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium.

Molecular Properties

• Compound Name: methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
• PubChem CID: 9285039
• Molecular Formula: C20H23N8S+
• Molecular Weight: 407.53 g/mol
• Exact Mass: 407.18
• IUPAC Name: methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
• SMILES: C[C@H](c1ccc(-n2cncn2)cc1)[NH+](C)Cn1nc(-c2ccncc2)n(C)c1=S
• InChI: InChI=1S/C20H22N8S/c1-15(16-4-6-18(7-5-16)27-13-22-12-23-27)25(2)14-28-20(29)26(3)19(24-28)17-8-10-21-11-9-17/h4-13,15H,14H2,1-3H3/p+1/t15-/m1/s1
• InChIKey: LNDKTEYKAOTBOJ-OAHLLOKOSA-O
• XLogP: 1.83
• TPSA: 70.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.53
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?

The IUPAC name of methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium (CID 9285039) is methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium.

What is the SMILES notation for methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?

The canonical SMILES for methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium is C[C@H](c1ccc(-n2cncn2)cc1)[NH+](C)Cn1nc(-c2ccncc2)n(C)c1=S.

What is the InChIKey of methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?

The InChIKey is LNDKTEYKAOTBOJ-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H22N8S/c1-15(16-4-6-18(7-5-16)27-13-22-12-23-27)25(2)14-28-20(29)26(3)19(24-28)17-8-10-21-11-9-17/h4-13,15H,14H2,1-3H3/p+1/t15-/m1/s1.

What are the key properties of methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium?

methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium has a molecular weight of 407.53 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(4-methyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium is sourced from PubChem (CID 9285039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).