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

C21H25N5OS — CID 146617046

IUPACanilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol
SMILESCCn1c(SC2(C(O)Nc3ccccc3)CCCC2)nnc1-c1ccccn1
InChIInChI=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
InChIKeyBRTZCABIXIWVHN-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.20
Rot. Bonds7

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 Nameanilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol
PubChem CID146617046
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Nameanilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol
SMILESCCn1c(SC2(C(O)Nc3ccccc3)CCCC2)nnc1-c1ccccn1
InChIInChI=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
InChIKeyBRTZCABIXIWVHN-UHFFFAOYSA-N
XLogP4.20
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze anilino-[1-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentyl]methanol with MolForge

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Launch Full Analysis

Related Compounds

anilino-[1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]cyclobutyl]methanol
CID 123153056
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 71006004
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylphenyl)acetamide
CID 112770648
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-N-(4-propan-2-ylphenyl)propanamide
CID 71005952
2-[4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 938037
N-(2,3-dichlorophenyl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112770653
N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclopentane-1-carboxamide
CID 71005729
N-[4-[4-[5-(1-anilino-2-methyl-1-oxopropan-2-yl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]-1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]cyclopentane-1-carboxamide
CID 123245911
5-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carbonitrile
CID 133492994
N-methyl-1-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylcyclobutane-1-carboxamide
CID 71005914
2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2024093
2-[(4-benzyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 1456235

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).