Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol

C₂₁H₂₅N₅OS — CID 146617046

About Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol

Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol (PubChem CID 146617046) has the molecular formula C₂₁H₂₅N₅OS and a molecular weight of 395.53 g/mol. Its IUPAC name is anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol.

Molecular Properties

• Compound Name: Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol
• PubChem CID: 146617046
• Molecular Formula: C₂₁H₂₅N₅OS
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.18
• IUPAC Name: anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol
• SMILES: CCn1c(SC2(C(O)Nc3ccccc3)CCCC2)nnc1-c1ccccn1
• InChI: InChI=1S/C21H25N5OS/c1-2-26-18(17-12-6-9-15-22-17)24-25-20(26)28-21(13-7-8-14-21)19(27)23-16-10-4-3-5-11-16/h3-6,9-12,15,19,23,27H,2,7-8,13-14H2,1H3
• InChIKey: BRTZCABIXIWVHN-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 75.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol?

The IUPAC name of Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol (CID 146617046) is anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol.

What is the SMILES notation for Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol?

The canonical SMILES for Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol is CCn1c(SC2(C(O)Nc3ccccc3)CCCC2)nnc1-c1ccccn1.

What is the InChIKey of Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol?

The InChIKey is BRTZCABIXIWVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-2-26-18(17-12-6-9-15-22-17)24-25-20(26)28-21(13-7-8-14-21)19(27)23-16-10-4-3-5-11-16/h3-6,9-12,15,19,23,27H,2,7-8,13-14H2,1H3.

What are the key properties of Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol?

Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol has a molecular weight of 395.53 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol is sourced from PubChem (CID 146617046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146617046 — identifiers, structure, computed properties (public domain)

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