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

C9H12N4OS — CID 56704069

IUPAC3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESNCCc1n[nH]c(=O)n1Cc1cccs1
InChIInChI=1S/C9H12N4OS/c10-4-3-8-11-12-9(14)13(8)6-7-2-1-5-15-7/h1-2,5H,3-4,6,10H2,(H,12,14)
InChIKeyVHZYHWLEEDWWOY-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.18
Rot. Bonds4

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

3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 56704069) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID56704069
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESNCCc1n[nH]c(=O)n1Cc1cccs1
InChIInChI=1S/C9H12N4OS/c10-4-3-8-11-12-9(14)13(8)6-7-2-1-5-15-7/h1-2,5H,3-4,6,10H2,(H,12,14)
InChIKeyVHZYHWLEEDWWOY-UHFFFAOYSA-N
XLogP0.18
TPSA76.70 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 ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-hydroxyphenyl)ethyl]-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50980596
3-(piperidin-4-ylmethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one;hydrochloride
CID 175667306
2-[1-(2-thiophen-2-ylethyl)imidazol-2-yl]ethanamine
CID 63773737
molecular hydrogen;2-thiophen-2-ylethanamine
CID 142393573
5-(thiophen-2-ylmethyl)-1,3,5-triazinan-2-one
CID 23830026
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
6-chloro-5-propyl-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 113404475
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139069667
4-methyl-3-(thiophen-2-ylmethyl)-1H-benzimidazol-2-one
CID 117209326
4-[(4-methoxyphenyl)methyl]-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 91890597
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one (CID 56704069) is 3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one is NCCc1n[nH]c(=O)n1Cc1cccs1.
What is the InChIKey of 3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is VHZYHWLEEDWWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c10-4-3-8-11-12-9(14)13(8)6-7-2-1-5-15-7/h1-2,5H,3-4,6,10H2,(H,12,14).
What are the key properties of 3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one?
3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 224.29 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-4-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56704069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).