[4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C10H15N7S — CID 121499107

IUPAC[4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESC=CCn1c(CN)nnc1SCCn1cnnc1
InChIInChI=1S/C10H15N7S/c1-2-3-17-9(6-11)14-15-10(17)18-5-4-16-7-12-13-8-16/h2,7-8H,1,3-6,11H2
InChIKeyIEKXDJOJBDLRHU-UHFFFAOYSA-N
MW265.35 g/mol
LogP0.31
Rot. Bonds7

About [4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 121499107) has the molecular formula C10H15N7S and a molecular weight of 265.35 g/mol. Its IUPAC name is [4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID121499107
Molecular FormulaC10H15N7S
Molecular Weight265.35 g/mol
Exact Mass265.11
IUPAC Name[4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESC=CCn1c(CN)nnc1SCCn1cnnc1
InChIInChI=1S/C10H15N7S/c1-2-3-17-9(6-11)14-15-10(17)18-5-4-16-7-12-13-8-16/h2,7-8H,1,3-6,11H2
InChIKeyIEKXDJOJBDLRHU-UHFFFAOYSA-N
XLogP0.31
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 122571867
[5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine
CID 122570198
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2434234
4-[2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 45367641
5-[[5-(aminomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 121494702
acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine
CID 154904889
[5-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154903956
ethyl 2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 19716650
[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313191
[4-ethyl-5-(2-fluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 80695220
2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263246
[5-(2-phenylsulfanylethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79222517

Frequently Asked Questions

What is the IUPAC name of [4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 121499107) is [4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is C=CCn1c(CN)nnc1SCCn1cnnc1.
What is the InChIKey of [4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is IEKXDJOJBDLRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7S/c1-2-3-17-9(6-11)14-15-10(17)18-5-4-16-7-12-13-8-16/h2,7-8H,1,3-6,11H2.
What are the key properties of [4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 265.35 g/mol, XLogP of 0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 121499107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).