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

C9H11ClN4S — CID 60979042

IUPAC1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1ccc(Cl)s1
InChIInChI=1S/C9H11ClN4S/c1-6(7-2-3-8(10)15-7)11-4-9-12-5-13-14-9/h2-3,5-6,11H,4H2,1H3,(H,12,13,14)
InChIKeyMJSIQYCKCWPGTA-UHFFFAOYSA-N
MW242.74 g/mol
LogP2.37
Rot. Bonds4

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

1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (PubChem CID 60979042) has the molecular formula C9H11ClN4S and a molecular weight of 242.74 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
PubChem CID60979042
Molecular FormulaC9H11ClN4S
Molecular Weight242.74 g/mol
Exact Mass242.04
IUPAC Name1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
SMILESCC(NCc1ncn[nH]1)c1ccc(Cl)s1
InChIInChI=1S/C9H11ClN4S/c1-6(7-2-3-8(10)15-7)11-4-9-12-5-13-14-9/h2-3,5-6,11H,4H2,1H3,(H,12,13,14)
InChIKeyMJSIQYCKCWPGTA-UHFFFAOYSA-N
XLogP2.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.74
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine (CID 60979042) is 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is CC(NCc1ncn[nH]1)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
The InChIKey is MJSIQYCKCWPGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4S/c1-6(7-2-3-8(10)15-7)11-4-9-12-5-13-14-9/h2-3,5-6,11H,4H2,1H3,(H,12,13,14).
What are the key properties of 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine?
1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine has a molecular weight of 242.74 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 60979042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).