4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C14H19N7S — CID 9232122

IUPAC4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESC=CCn1cnn(CN2CCN(c3ncccn3)CC2)c1=S
InChIInChI=1S/C14H19N7S/c1-2-6-20-11-17-21(14(20)22)12-18-7-9-19(10-8-18)13-15-4-3-5-16-13/h2-5,11H,1,6-10,12H2
InChIKeyRGAYUVVMEOHEJH-UHFFFAOYSA-N
MW317.42 g/mol
LogP1.17
Rot. Bonds5

About 4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 9232122) has the molecular formula C14H19N7S and a molecular weight of 317.42 g/mol. Its IUPAC name is 4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID9232122
Molecular FormulaC14H19N7S
Molecular Weight317.42 g/mol
Exact Mass317.14
IUPAC Name4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESC=CCn1cnn(CN2CCN(c3ncccn3)CC2)c1=S
InChIInChI=1S/C14H19N7S/c1-2-6-20-11-17-21(14(20)22)12-18-7-9-19(10-8-18)13-15-4-3-5-16-13/h2-5,11H,1,6-10,12H2
InChIKeyRGAYUVVMEOHEJH-UHFFFAOYSA-N
XLogP1.17
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.17
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 4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 9240005
2-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 24505258
N-(2,3-dimethylphenyl)-2-[4-[(4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]acetamide
CID 9279953
4-ethyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9232362
5-(methylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
CID 9232275
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9279651
5-(propan-2-ylamino)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-thione
CID 17441898
4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 2635970
5-bromo-2-(4-prop-2-enylpiperazin-1-yl)pyrimidine
CID 51086700
1-(2-methoxy-5-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]tetrazole-5-thione
CID 2454380
1-(2-phenylethyl)-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzimidazole-2-thione
CID 26939154
2-(piperidin-1-ylmethyl)-4-pyridin-2-yl-1,2,4-triazole-3-thione
CID 810467

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 9232122) is 4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is C=CCn1cnn(CN2CCN(c3ncccn3)CC2)c1=S.
What is the InChIKey of 4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is RGAYUVVMEOHEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7S/c1-2-6-20-11-17-21(14(20)22)12-18-7-9-19(10-8-18)13-15-4-3-5-16-13/h2-5,11H,1,6-10,12H2.
What are the key properties of 4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 317.42 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9232122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).