1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea

C14H20N6OS — CID 97381589

IUPAC1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea
SMILESCN(C)C(=O)NCc1nnc2n1CCN(Cc1cccs1)C2
InChIInChI=1S/C14H20N6OS/c1-18(2)14(21)15-8-12-16-17-13-10-19(5-6-20(12)13)9-11-4-3-7-22-11/h3-4,7H,5-6,8-10H2,1-2H3,(H,15,21)
InChIKeyCJQSBWSKXODSNZ-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.13
Rot. Bonds4

About 1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea

1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea (PubChem CID 97381589) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea
PubChem CID97381589
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC Name1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea
SMILESCN(C)C(=O)NCc1nnc2n1CCN(Cc1cccs1)C2
InChIInChI=1S/C14H20N6OS/c1-18(2)14(21)15-8-12-16-17-13-10-19(5-6-20(12)13)9-11-4-3-7-22-11/h3-4,7H,5-6,8-10H2,1-2H3,(H,15,21)
InChIKeyCJQSBWSKXODSNZ-UHFFFAOYSA-N
XLogP1.13
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea?
The IUPAC name of 1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea (CID 97381589) is 1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea is CN(C)C(=O)NCc1nnc2n1CCN(Cc1cccs1)C2.
What is the InChIKey of 1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea?
The InChIKey is CJQSBWSKXODSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-18(2)14(21)15-8-12-16-17-13-10-19(5-6-20(12)13)9-11-4-3-7-22-11/h3-4,7H,5-6,8-10H2,1-2H3,(H,15,21).
What are the key properties of 1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea?
1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea has a molecular weight of 320.42 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methyl]urea is sourced from PubChem (CID 97381589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).