3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine

C12H16N4S — CID 65143834

IUPAC3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
SMILESNCCCc1n[nH]c(CSc2ccccc2)n1
InChIInChI=1S/C12H16N4S/c13-8-4-7-11-14-12(16-15-11)9-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,13H2,(H,14,15,16)
InChIKeyVAOGUIVGBDLVKQ-UHFFFAOYSA-N
MW248.36 g/mol
LogP1.99
Rot. Bonds6

About 3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine

3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (PubChem CID 65143834) has the molecular formula C12H16N4S and a molecular weight of 248.36 g/mol. Its IUPAC name is 3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
PubChem CID65143834
Molecular FormulaC12H16N4S
Molecular Weight248.36 g/mol
Exact Mass248.11
IUPAC Name3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine
SMILESNCCCc1n[nH]c(CSc2ccccc2)n1
InChIInChI=1S/C12H16N4S/c13-8-4-7-11-14-12(16-15-11)9-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,13H2,(H,14,15,16)
InChIKeyVAOGUIVGBDLVKQ-UHFFFAOYSA-N
XLogP1.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-amino-1H-1,2,4-triazol-5-yl)butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
CID 90667246
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
CID 90667250
3,5-Bis(2-phenylsulfanylethyl)-1,2,4-triazol-4-amine
CID 135012679
2-(4-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64518393
3-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64547717
3-(4-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548474
2-(2-fluorophenyl)sulfanyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548667
1-(2-Ethyl-1,2,4-triazol-3-yl)-3-(2-fluorophenyl)sulfanylpropan-2-amine
CID 66051920
1-(2-Fluorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 66051921
1-(2-Fluorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66053275
[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 66064553
1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 66064554

Frequently Asked Questions

What is the IUPAC name of 3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
The IUPAC name of 3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine (CID 65143834) is 3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine is NCCCc1n[nH]c(CSc2ccccc2)n1.
What is the InChIKey of 3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
The InChIKey is VAOGUIVGBDLVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c13-8-4-7-11-14-12(16-15-11)9-17-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,13H2,(H,14,15,16).
What are the key properties of 3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine?
3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine has a molecular weight of 248.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(phenylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]propan-1-amine is sourced from PubChem (CID 65143834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).