N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine

C12H16N4S — CID 66192827

IUPACN-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine
SMILESc1cc(CCn2cc(CNC3CC3)nn2)cs1
InChIInChI=1S/C12H16N4S/c1-2-11(1)13-7-12-8-16(15-14-12)5-3-10-4-6-17-9-10/h4,6,8-9,11,13H,1-3,5,7H2
InChIKeyXEVQZTPHNMCQJC-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.83
Rot. Bonds6

About N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine

N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 66192827) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID66192827
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC NameN-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine
SMILESc1cc(CCn2cc(CNC3CC3)nn2)cs1
InChIInChI=1S/C12H16N4S/c1-2-11(1)13-7-12-8-16(15-14-12)5-3-10-4-6-17-9-10/h4,6,8-9,11,13H,1-3,5,7H2
InChIKeyXEVQZTPHNMCQJC-UHFFFAOYSA-N
XLogP1.83
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine (CID 66192827) is N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine is c1cc(CCn2cc(CNC3CC3)nn2)cs1.
What is the InChIKey of N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is XEVQZTPHNMCQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-2-11(1)13-7-12-8-16(15-14-12)5-3-10-4-6-17-9-10/h4,6,8-9,11,13H,1-3,5,7H2.
What are the key properties of N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 248.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-thiophen-3-ylethyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66192827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).