N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine

C7H12N4S — CID 103068229

IUPACN-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine
SMILESC=C(CNC)CSc1ncn[nH]1
InChIInChI=1S/C7H12N4S/c1-6(3-8-2)4-12-7-9-5-10-11-7/h5,8H,1,3-4H2,2H3,(H,9,10,11)
InChIKeyFPMKJLBWOZKWBD-UHFFFAOYSA-N
MW184.27 g/mol
LogP0.67
Rot. Bonds5

About N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine

N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine (PubChem CID 103068229) has the molecular formula C7H12N4S and a molecular weight of 184.27 g/mol. Its IUPAC name is N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine
PubChem CID103068229
Molecular FormulaC7H12N4S
Molecular Weight184.27 g/mol
Exact Mass184.08
IUPAC NameN-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine
SMILESC=C(CNC)CSc1ncn[nH]1
InChIInChI=1S/C7H12N4S/c1-6(3-8-2)4-12-7-9-5-10-11-7/h5,8H,1,3-4H2,2H3,(H,9,10,11)
InChIKeyFPMKJLBWOZKWBD-UHFFFAOYSA-N
XLogP0.67
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione
CID 22414245
N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 575336
N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanimidamide
CID 71393351
N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784986
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
(2S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 106933255
1H-1,2,4-triazol-5-ylsulfanylmethanamine
CID 67903702
5-(methoxymethylsulfanyl)-1H-1,2,4-triazole
CID 21177764
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1-(2,4,5-trimethylphenyl)ethanone
CID 2084314
1-(4-methylsulfanylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 43412564
3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine
CID 62579196
N-(2-methylpropylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785056

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine?
The IUPAC name of N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine (CID 103068229) is N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine is C=C(CNC)CSc1ncn[nH]1.
What is the InChIKey of N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine?
The InChIKey is FPMKJLBWOZKWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S/c1-6(3-8-2)4-12-7-9-5-10-11-7/h5,8H,1,3-4H2,2H3,(H,9,10,11).
What are the key properties of N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine?
N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine has a molecular weight of 184.27 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 103068229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).