1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

C9H12N4S — CID 60978734

IUPAC1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1cccs1
InChIInChI=1S/C9H12N4S/c1-7(8-3-2-4-14-8)10-5-9-11-6-12-13-9/h2-4,6-7,10H,5H2,1H3,(H,11,12,13)
InChIKeyXAMNEDPZCOZKSE-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.72
Rot. Bonds4

About 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine

1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 60978734) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID60978734
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC Name1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1cccs1
InChIInChI=1S/C9H12N4S/c1-7(8-3-2-4-14-8)10-5-9-11-6-12-13-9/h2-4,6-7,10H,5H2,1H3,(H,11,12,13)
InChIKeyXAMNEDPZCOZKSE-UHFFFAOYSA-N
XLogP1.72
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-thiophen-2-ylethyl)urea
CID 47220467
3-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 47253181
2-ethyl-N-(2-thiophen-2-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53586922
N-(2-thiophen-2-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53590566
2-methyl-N-(2-thiophen-2-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53620620
1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 71895086
[3-(thiophen-2-yl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride
CID 50988713
1-[5-(thiophen-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
CID 137971719
5-methyl-3-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 87052012
5-methyl-3-[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 87052016
n-(Thiophen-2-ylmethyl)-2-(1h-1,2,4-triazol-1-yl)ethan-1-amine
CID 61940746
N-[(4-bromothiophen-2-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546558

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 60978734) is 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is CC(NCc1ncn[nH]1)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is XAMNEDPZCOZKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-7(8-3-2-4-14-8)10-5-9-11-6-12-13-9/h2-4,6-7,10H,5H2,1H3,(H,11,12,13).
What are the key properties of 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 208.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 60978734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).