4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C21H25FN6S2 — CID 37300368

IUPAC4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1nc(CN2CCN(Cn3nc(-c4ccccc4F)n(C4CC4)c3=S)CC2)cs1
InChIInChI=1S/C21H25FN6S2/c1-15-23-16(13-30-15)12-25-8-10-26(11-9-25)14-27-21(29)28(17-6-7-17)20(24-27)18-4-2-3-5-19(18)22/h2-5,13,17H,6-12,14H2,1H3
InChIKeyYNUBHAKFNLEYLW-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.10
Rot. Bonds6

About 4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 37300368) has the molecular formula C21H25FN6S2 and a molecular weight of 444.61 g/mol. Its IUPAC name is 4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID37300368
Molecular FormulaC21H25FN6S2
Molecular Weight444.61 g/mol
Exact Mass444.16
IUPAC Name4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1nc(CN2CCN(Cn3nc(-c4ccccc4F)n(C4CC4)c3=S)CC2)cs1
InChIInChI=1S/C21H25FN6S2/c1-15-23-16(13-30-15)12-25-8-10-26(11-9-25)14-27-21(29)28(17-6-7-17)20(24-27)18-4-2-3-5-19(18)22/h2-5,13,17H,6-12,14H2,1H3
InChIKeyYNUBHAKFNLEYLW-UHFFFAOYSA-N
XLogP4.10
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 37300368) is 4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1nc(CN2CCN(Cn3nc(-c4ccccc4F)n(C4CC4)c3=S)CC2)cs1.
What is the InChIKey of 4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is YNUBHAKFNLEYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6S2/c1-15-23-16(13-30-15)12-25-8-10-26(11-9-25)14-27-21(29)28(17-6-7-17)20(24-27)18-4-2-3-5-19(18)22/h2-5,13,17H,6-12,14H2,1H3.
What are the key properties of 4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 444.61 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-(2-fluorophenyl)-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 37300368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).