5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

C18H26N6OS — CID 134008896

IUPAC5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C2CC2)nn(CN2CCN(Cc3cc(C)no3)CC2)c1=S
InChIInChI=1S/C18H26N6OS/c1-3-6-23-17(15-4-5-15)19-24(18(23)26)13-22-9-7-21(8-10-22)12-16-11-14(2)20-25-16/h3,11,15H,1,4-10,12-13H2,2H3
InChIKeyAEYLGWXVMZHJNW-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.55
Rot. Bonds7

About 5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 134008896) has the molecular formula C18H26N6OS and a molecular weight of 374.51 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID134008896
Molecular FormulaC18H26N6OS
Molecular Weight374.51 g/mol
Exact Mass374.19
IUPAC Name5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C2CC2)nn(CN2CCN(Cc3cc(C)no3)CC2)c1=S
InChIInChI=1S/C18H26N6OS/c1-3-6-23-17(15-4-5-15)19-24(18(23)26)13-22-9-7-21(8-10-22)12-16-11-14(2)20-25-16/h3,11,15H,1,4-10,12-13H2,2H3
InChIKeyAEYLGWXVMZHJNW-UHFFFAOYSA-N
XLogP2.55
TPSA55.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione with MolForge

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Launch Full Analysis

Related Compounds

4-benzyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
CID 30140254
N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861849
5-cyclopropyl-4-prop-2-enyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084679
1-methyl-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]benzimidazole-2-thione
CID 30139703
5-(4-chlorophenyl)-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 30139597
4-benzyl-5-cyclopropyl-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27394162
3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2-oxazole
CID 171326405
5-(2-fluoroanilino)-3-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 30139451
1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]ethanamine
CID 63594677
5-[(3-fluoropiperidin-1-yl)methyl]-3-methyl-1,2-oxazole
CID 171704888
3-methyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-1,2-oxazole
CID 53017358
2-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 127883238

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 134008896) is 5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(C2CC2)nn(CN2CCN(Cc3cc(C)no3)CC2)c1=S.
What is the InChIKey of 5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is AEYLGWXVMZHJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6OS/c1-3-6-23-17(15-4-5-15)19-24(18(23)26)13-22-9-7-21(8-10-22)12-16-11-14(2)20-25-16/h3,11,15H,1,4-10,12-13H2,2H3.
What are the key properties of 5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 374.51 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 134008896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).