3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one

C9H12N4OS — CID 50958953

IUPAC3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1Cc1cccs1
InChIInChI=1S/C9H12N4OS/c1-10-5-8-11-12-9(14)13(8)6-7-3-2-4-15-7/h2-4,10H,5-6H2,1H3,(H,12,14)
InChIKeyVNWLJNQBFPDCQL-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.40
Rot. Bonds4

About 3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one

3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50958953) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID50958953
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCNCc1n[nH]c(=O)n1Cc1cccs1
InChIInChI=1S/C9H12N4OS/c1-10-5-8-11-12-9(14)13(8)6-7-3-2-4-15-7/h2-4,10H,5-6H2,1H3,(H,12,14)
InChIKeyVNWLJNQBFPDCQL-UHFFFAOYSA-N
XLogP0.40
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-methyl-5-(2-thienyl)-
CID 3088280
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2,4-dimethyl-5-(2-thienyl)-
CID 3075984
3H-1,2,4-Triazol-3-one, 2,4-dihydro-2-ethyl-4-methyl-5-(2-thienyl)-
CID 3075985
N-[(4-ethyl-5-mercapto-4H-1,2,4-triazol-3-yl)methyl]thiophene-2-carboxamide
CID 852647
N-[(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 852648
N-[(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 852651
N-methyl-N-{[5-oxo-4-(2-thienylmethyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}methanesulfonamide
CID 56722169
7-[(3-methyl-2-thienyl)methyl]-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
CID 91922372
4-Propyl-5-(2-thienyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 2824789
N-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 47106457
1-(2-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)ethyl)-3-(thiophen-2-ylmethyl)urea
CID 71793291
7-[(3-Methylthiophen-2-YL)methyl]-2-propyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyrazin-3-one
CID 124039998

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 50958953) is 3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one is CNCc1n[nH]c(=O)n1Cc1cccs1.
What is the InChIKey of 3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VNWLJNQBFPDCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-10-5-8-11-12-9(14)13(8)6-7-3-2-4-15-7/h2-4,10H,5-6H2,1H3,(H,12,14).
What are the key properties of 3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 224.29 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylaminomethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50958953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).