4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine

C25H29N7O2S — CID 126603107

About 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine

4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine (PubChem CID 126603107) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• PubChem CID: 126603107
• Molecular Formula: C25H29N7O2S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.21
• IUPAC Name: 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine
• SMILES: COc1cccc(OC)c1-n1c(NS[C@@H](C)[C@@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1
• InChI: InChI=1S/C25H29N7O2S/c1-15-10-19(14-26-11-15)24-29-30-25(32(24)22-20(33-5)8-7-9-21(22)34-6)31-35-18(4)17(3)23-27-12-16(2)13-28-23/h7-14,17-18H,1-6H3,(H,30,31)/t17-,18+/m1/s1
• InChIKey: FPWWYNZJYMBONO-MSOLQXFVSA-N
• XLogP: 5.01
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	5.01
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 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The IUPAC name of 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine (CID 126603107) is 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine.

What is the SMILES notation for 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The canonical SMILES for 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine is COc1cccc(OC)c1-n1c(NS[C@@H](C)[C@@H](C)c2ncc(C)cn2)nnc1-c1cncc(C)c1.

What is the InChIKey of 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

The InChIKey is FPWWYNZJYMBONO-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-15-10-19(14-26-11-15)24-29-30-25(32(24)22-20(33-5)8-7-9-21(22)34-6)31-35-18(4)17(3)23-27-12-16(2)13-28-23/h7-14,17-18H,1-6H3,(H,30,31)/t17-,18+/m1/s1.

What are the key properties of 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine?

4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine has a molecular weight of 491.62 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-N-[(2S,3S)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 126603107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).