N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine

C13H16N4S — CID 66205641

IUPACN-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCSc1ccc(-n2cc(CNC3CC3)nn2)cc1
InChIInChI=1S/C13H16N4S/c1-18-13-6-4-12(5-7-13)17-9-11(15-16-17)8-14-10-2-3-10/h4-7,9-10,14H,2-3,8H2,1H3
InChIKeySLIAYWPPGIKSLY-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.24
Rot. Bonds5

About N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine

N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 66205641) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID66205641
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC NameN-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCSc1ccc(-n2cc(CNC3CC3)nn2)cc1
InChIInChI=1S/C13H16N4S/c1-18-13-6-4-12(5-7-13)17-9-11(15-16-17)8-14-10-2-3-10/h4-7,9-10,14H,2-3,8H2,1H3
InChIKeySLIAYWPPGIKSLY-UHFFFAOYSA-N
XLogP2.24
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine (CID 66205641) is N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine is CSc1ccc(-n2cc(CNC3CC3)nn2)cc1.
What is the InChIKey of N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is SLIAYWPPGIKSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-18-13-6-4-12(5-7-13)17-9-11(15-16-17)8-14-10-2-3-10/h4-7,9-10,14H,2-3,8H2,1H3.
What are the key properties of N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 260.37 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66205641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).