[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine

C11H14N4S — CID 114484719

IUPAC[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
SMILESCc1cc(CN)ccc1CSc1ncn[nH]1
InChIInChI=1S/C11H14N4S/c1-8-4-9(5-12)2-3-10(8)6-16-11-13-7-14-15-11/h2-4,7H,5-6,12H2,1H3,(H,13,14,15)
InChIKeyVSJMEDQBCJBHDG-UHFFFAOYSA-N
MW234.33 g/mol
LogP1.86
Rot. Bonds4

About [3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine

[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine (PubChem CID 114484719) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is [3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
PubChem CID114484719
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine
SMILESCc1cc(CN)ccc1CSc1ncn[nH]1
InChIInChI=1S/C11H14N4S/c1-8-4-9(5-12)2-3-10(8)6-16-11-13-7-14-15-11/h2-4,7H,5-6,12H2,1H3,(H,13,14,15)
InChIKeyVSJMEDQBCJBHDG-UHFFFAOYSA-N
XLogP1.86
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-methyl-4-(pyridin-2-ylsulfanylmethyl)phenyl]methanamine
CID 114484730
[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 114484773
5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48923435
1H-1,2,4-triazol-5-ylsulfanylmethanamine
CID 67903702
N-[(2-methyl-4-sulfamoylphenyl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 119049978
[3-methyl-4-(3-methylbutylsulfanylmethyl)phenyl]methanamine
CID 107752351
[4-[(4-chlorophenyl)methylsulfanylmethyl]-3-methylphenyl]methanamine
CID 114790763
[4-(aminomethyl)-2-methylphenyl]methanethiol
CID 145486508
ethyl 5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylate
CID 660624
N-[[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methyl]propan-1-amine
CID 64619259
[2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-4-pyridinyl]hydrazine
CID 79259678
N-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)pyridin-2-amine
CID 62467300

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine (CID 114484719) is [3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine is Cc1cc(CN)ccc1CSc1ncn[nH]1.
What is the InChIKey of [3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine?
The InChIKey is VSJMEDQBCJBHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-8-4-9(5-12)2-3-10(8)6-16-11-13-7-14-15-11/h2-4,7H,5-6,12H2,1H3,(H,13,14,15).
What are the key properties of [3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine?
[3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine has a molecular weight of 234.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 114484719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).