5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

C17H22N6S2 — CID 9332029

IUPAC5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCc1cc(C)n2c(=S)n(CN3CCN(Cc4ccsc4)CC3)nc2n1
InChIInChI=1S/C17H22N6S2/c1-13-9-14(2)23-16(18-13)19-22(17(23)24)12-21-6-4-20(5-7-21)10-15-3-8-25-11-15/h3,8-9,11H,4-7,10,12H2,1-2H3
InChIKeyALTPAKAEKUVHSJ-UHFFFAOYSA-N
MW374.54 g/mol
LogP2.71
Rot. Bonds4

About 5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (PubChem CID 9332029) has the molecular formula C17H22N6S2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.

Molecular Properties

Compound Name5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
PubChem CID9332029
Molecular FormulaC17H22N6S2
Molecular Weight374.54 g/mol
Exact Mass374.13
IUPAC Name5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
SMILESCc1cc(C)n2c(=S)n(CN3CCN(Cc4ccsc4)CC3)nc2n1
InChIInChI=1S/C17H22N6S2/c1-13-9-14(2)23-16(18-13)19-22(17(23)24)12-21-6-4-20(5-7-21)10-15-3-8-25-11-15/h3,8-9,11H,4-7,10,12H2,1-2H3
InChIKeyALTPAKAEKUVHSJ-UHFFFAOYSA-N
XLogP2.71
TPSA41.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethyl-2-[[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9172283
5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 56810275
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CID 24643480
6-methyl-N-(4-methylphenyl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyrimidin-4-amine
CID 67558468
3,5-dimethyl-1-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]pyrazole
CID 50978885
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
5,7-dimethyl-2-[[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione
CID 9171055
5-phenyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 9332176
(2R)-2-(2,6-dimethylpyrimidin-4-yl)-4-(thiophen-3-ylmethyl)morpholine
CID 124953952
2-methyl-6-[4-(thiophen-3-ylmethyl)morpholin-2-yl]pyridin-4-amine
CID 110113414
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The IUPAC name of 5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione (CID 9332029) is 5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione.
What is the SMILES notation for 5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The canonical SMILES for 5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is Cc1cc(C)n2c(=S)n(CN3CCN(Cc4ccsc4)CC3)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
The InChIKey is ALTPAKAEKUVHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S2/c1-13-9-14(2)23-16(18-13)19-22(17(23)24)12-21-6-4-20(5-7-21)10-15-3-8-25-11-15/h3,8-9,11H,4-7,10,12H2,1-2H3.
What are the key properties of 5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione?
5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione has a molecular weight of 374.54 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[[4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione is sourced from PubChem (CID 9332029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).