1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine

C12H16N4S — CID 66088965

IUPAC1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCc1cccc(SCc2nc(C(C)N)n[nH]2)c1
InChIInChI=1S/C12H16N4S/c1-8-4-3-5-10(6-8)17-7-11-14-12(9(2)13)16-15-11/h3-6,9H,7,13H2,1-2H3,(H,14,15,16)
InChIKeyOMXXPHUYRIFBMK-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.43
Rot. Bonds4

About 1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine

1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 66088965) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID66088965
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCc1cccc(SCc2nc(C(C)N)n[nH]2)c1
InChIInChI=1S/C12H16N4S/c1-8-4-3-5-10(6-8)17-7-11-14-12(9(2)13)16-15-11/h3-6,9H,7,13H2,1-2H3,(H,14,15,16)
InChIKeyOMXXPHUYRIFBMK-UHFFFAOYSA-N
XLogP2.43
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[(4-fluorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 66064554
5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole
CID 79217465
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111954
ethane;1-(3-methylphenyl)sulfanylpropan-2-amine
CID 145087254
4-methyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 112694962
4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66286367
[5-[(3-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 66146673
2-[(3-methylphenyl)sulfanylmethyl]pyridin-4-amine
CID 79259714
1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568184
6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66088954
5-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 114205205
4-chloro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
CID 66087152

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine (CID 66088965) is 1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine is Cc1cccc(SCc2nc(C(C)N)n[nH]2)c1.
What is the InChIKey of 1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is OMXXPHUYRIFBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-8-4-3-5-10(6-8)17-7-11-14-12(9(2)13)16-15-11/h3-6,9H,7,13H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine?
1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 248.35 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-methylphenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 66088965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).