6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione

C9H10N4O2S — CID 60965304

IUPAC6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione
SMILESCc1ccc(CNc2n[nH]c(=O)[nH]c2=O)s1
InChIInChI=1S/C9H10N4O2S/c1-5-2-3-6(16-5)4-10-7-8(14)11-9(15)13-12-7/h2-3H,4H2,1H3,(H,10,12)(H2,11,13,14,15)
InChIKeyXRHFMQSKEHLZER-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.44
Rot. Bonds3

About 6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione

6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 60965304) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione
PubChem CID60965304
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione
SMILESCc1ccc(CNc2n[nH]c(=O)[nH]c2=O)s1
InChIInChI=1S/C9H10N4O2S/c1-5-2-3-6(16-5)4-10-7-8(14)11-9(15)13-12-7/h2-3H,4H2,1H3,(H,10,12)(H2,11,13,14,15)
InChIKeyXRHFMQSKEHLZER-UHFFFAOYSA-N
XLogP0.44
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(3-methyl-2-thienyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide
CID 137255646
3-[[Methyl-[(5-propylthiophen-2-yl)methyl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 154785357
5-[(methylamino)methyl]-4-(2-thienylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50958953
3-(5-methylthiophen-2-yl)-4,6-dihydro-1H-1,2,4-triazin-5-one
CID 142196526
6-[cyclopentyl(thiophen-2-ylmethyl)amino]-2H-1,2,4-triazine-3,5-dione
CID 1991634
2,4-Dimethyl-6-(2-thiophen-2-ylethylamino)-1,2,4-triazine-3,5-dione
CID 17392893
N-ethyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide
CID 18145778
N-propyl-2-[[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]amino]acetamide
CID 18162826
2,4-Dimethyl-6-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]-1,2,4-triazine-3,5-dione
CID 24234230
2,4-dimethyl-6-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]-1,2,4-triazine-3,5-dione
CID 25498124
2,4-dimethyl-6-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]-1,2,4-triazine-3,5-dione
CID 25498127
2,4-Dimethyl-6-(thiophen-2-ylmethylamino)-1,2,4-triazine-3,5-dione
CID 25560100

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione (CID 60965304) is 6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione is Cc1ccc(CNc2n[nH]c(=O)[nH]c2=O)s1.
What is the InChIKey of 6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is XRHFMQSKEHLZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-5-2-3-6(16-5)4-10-7-8(14)11-9(15)13-12-7/h2-3H,4H2,1H3,(H,10,12)(H2,11,13,14,15).
What are the key properties of 6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione?
6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 238.27 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methylthiophen-2-yl)methylamino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 60965304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).