3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole

C18H20N6S2 — CID 133427458

IUPAC3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
SMILESc1ccc(-n2c(CN3CCCC3)nnc2Sc2nc(C3CC3)ns2)cc1
InChIInChI=1S/C18H20N6S2/c1-2-6-14(7-3-1)24-15(12-23-10-4-5-11-23)20-21-17(24)25-18-19-16(22-26-18)13-8-9-13/h1-3,6-7,13H,4-5,8-12H2
InChIKeyZQWPGKAJMCDFAS-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.74
Rot. Bonds6

About 3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole

3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole (PubChem CID 133427458) has the molecular formula C18H20N6S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
PubChem CID133427458
Molecular FormulaC18H20N6S2
Molecular Weight384.53 g/mol
Exact Mass384.12
IUPAC Name3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
SMILESc1ccc(-n2c(CN3CCCC3)nnc2Sc2nc(C3CC3)ns2)cc1
InChIInChI=1S/C18H20N6S2/c1-2-6-14(7-3-1)24-15(12-23-10-4-5-11-23)20-21-17(24)25-18-19-16(22-26-18)13-8-9-13/h1-3,6-7,13H,4-5,8-12H2
InChIKeyZQWPGKAJMCDFAS-UHFFFAOYSA-N
XLogP3.74
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole with MolForge

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Related Compounds

3-cyclopropyl-5-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole
CID 133426901
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CID 25393758
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 84603091
(2R)-N-cyclopropyl-2-phenyl-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 92536705
3-phenyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112777422
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315
2-[(4-chlorophenyl)methyl]-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 46458738
(2S)-1-[(2R)-2-ethylpiperidin-1-yl]-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41084119
3-[(5-nitrothiophen-3-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 60524448
N-(tert-butylcarbamoyl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16515181

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole?
The IUPAC name of 3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole (CID 133427458) is 3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole is c1ccc(-n2c(CN3CCCC3)nnc2Sc2nc(C3CC3)ns2)cc1.
What is the InChIKey of 3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole?
The InChIKey is ZQWPGKAJMCDFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S2/c1-2-6-14(7-3-1)24-15(12-23-10-4-5-11-23)20-21-17(24)25-18-19-16(22-26-18)13-8-9-13/h1-3,6-7,13H,4-5,8-12H2.
What are the key properties of 3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole?
3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole has a molecular weight of 384.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2,4-thiadiazole is sourced from PubChem (CID 133427458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).