3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine

C7H13N5S — CID 106433852

IUPAC3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESC=CCSCCNc1n[nH]c(N)n1
InChIInChI=1S/C7H13N5S/c1-2-4-13-5-3-9-7-10-6(8)11-12-7/h2H,1,3-5H2,(H4,8,9,10,11,12)
InChIKeyUNNSJJBYDDNHEC-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.72
Rot. Bonds6

About 3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 106433852) has the molecular formula C7H13N5S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID106433852
Molecular FormulaC7H13N5S
Molecular Weight199.28 g/mol
Exact Mass199.09
IUPAC Name3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESC=CCSCCNc1n[nH]c(N)n1
InChIInChI=1S/C7H13N5S/c1-2-4-13-5-3-9-7-10-6(8)11-12-7/h2H,1,3-5H2,(H4,8,9,10,11,12)
InChIKeyUNNSJJBYDDNHEC-UHFFFAOYSA-N
XLogP0.72
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-N-(2-but-3-enoxyethyl)-1H-1,2,4-triazole-3,5-diamine
CID 106411424
5,6-dimethyl-N-(2-prop-2-enylsulfanylethyl)-1,2,4-triazin-3-amine
CID 104924082
6-chloro-2-N-(2-prop-2-enylsulfanylethyl)pyridine-2,4-diamine
CID 104924087
4,6-dimethoxy-N-(2-prop-2-enylsulfanylethyl)pyrimidin-2-amine
CID 106430202
3-N-ethyl-1H-1,2,4-triazole-3,5-diamine
CID 13045202
3-N-(2-propan-2-yloxyethyl)-1H-1,2,4-triazole-3,5-diamine
CID 104766883
4-chloro-6-methoxy-N-(2-prop-2-enylsulfanylethyl)-1,3,5-triazin-2-amine
CID 106430118
2-N-(2-prop-2-enylsulfanylethyl)-1,3-thiazole-2,5-diamine
CID 106426054
2-[2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]ethoxy]ethanol
CID 66277342
6-N-(2-prop-2-enylsulfanylethyl)-7H-purine-2,6-diamine
CID 104623515
3-N-(3-methylbut-2-enyl)-1H-1,2,4-triazole-3,5-diamine
CID 106198150
3-N-[2-(cyclopenten-1-yl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 106174357

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine (CID 106433852) is 3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine is C=CCSCCNc1n[nH]c(N)n1.
What is the InChIKey of 3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is UNNSJJBYDDNHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S/c1-2-4-13-5-3-9-7-10-6(8)11-12-7/h2H,1,3-5H2,(H4,8,9,10,11,12).
What are the key properties of 3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 199.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-prop-2-enylsulfanylethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 106433852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).