2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

C10H13ClN4S — CID 106046082

IUPAC2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCn1ncnc1CNCCc1ccc(Cl)s1
InChIInChI=1S/C10H13ClN4S/c1-15-10(13-7-14-15)6-12-5-4-8-2-3-9(11)16-8/h2-3,7,12H,4-6H2,1H3
InChIKeyRYIDEQRAVWOSBY-UHFFFAOYSA-N
MW256.76 g/mol
LogP1.86
Rot. Bonds5

About 2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 106046082) has the molecular formula C10H13ClN4S and a molecular weight of 256.76 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID106046082
Molecular FormulaC10H13ClN4S
Molecular Weight256.76 g/mol
Exact Mass256.05
IUPAC Name2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCn1ncnc1CNCCc1ccc(Cl)s1
InChIInChI=1S/C10H13ClN4S/c1-15-10(13-7-14-15)6-12-5-4-8-2-3-9(11)16-8/h2-3,7,12H,4-6H2,1H3
InChIKeyRYIDEQRAVWOSBY-UHFFFAOYSA-N
XLogP1.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-chlorothiophen-2-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 106046503
2-(5-chlorothiophen-2-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103641324
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106416470
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106045008
2-(5-bromothiophen-2-yl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 106046837
2-(5-chlorothiophen-2-yl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 106042132
4-iodo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 106844460
2-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 113223446
N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62222165
2-(5-chlorothiophen-2-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 115633678
N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-2-(5-chlorothiophen-2-yl)ethanamine
CID 106046742
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104879651

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 106046082) is 2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is Cn1ncnc1CNCCc1ccc(Cl)s1.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is RYIDEQRAVWOSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4S/c1-15-10(13-7-14-15)6-12-5-4-8-2-3-9(11)16-8/h2-3,7,12H,4-6H2,1H3.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 256.76 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 106046082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).