(1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

C8H14N8S2 — CID 90193593

IUPAC(1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESN[C@@H](CSSC[C@H](N)c1ncn[nH]1)c1ncn[nH]1
InChIInChI=1S/C8H14N8S2/c9-5(7-11-3-13-15-7)1-17-18-2-6(10)8-12-4-14-16-8/h3-6H,1-2,9-10H2,(H,11,13,15)(H,12,14,16)/t5-,6-/m0/s1
InChIKeyYIPVEDYOQPYBDW-WDSKDSINSA-N
MW286.39 g/mol
LogP0.00
Rot. Bonds7

About (1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine

(1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 90193593) has the molecular formula C8H14N8S2 and a molecular weight of 286.39 g/mol. Its IUPAC name is (1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound Name(1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID90193593
Molecular FormulaC8H14N8S2
Molecular Weight286.39 g/mol
Exact Mass286.08
IUPAC Name(1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESN[C@@H](CSSC[C@H](N)c1ncn[nH]1)c1ncn[nH]1
InChIInChI=1S/C8H14N8S2/c9-5(7-11-3-13-15-7)1-17-18-2-6(10)8-12-4-14-16-8/h3-6H,1-2,9-10H2,(H,11,13,15)(H,12,14,16)/t5-,6-/m0/s1
InChIKeyYIPVEDYOQPYBDW-WDSKDSINSA-N
XLogP0.00
TPSA135.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of (1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine (CID 90193593) is (1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for (1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for (1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is N[C@@H](CSSC[C@H](N)c1ncn[nH]1)c1ncn[nH]1.
What is the InChIKey of (1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is YIPVEDYOQPYBDW-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14N8S2/c9-5(7-11-3-13-15-7)1-17-18-2-6(10)8-12-4-14-16-8/h3-6H,1-2,9-10H2,(H,11,13,15)(H,12,14,16)/t5-,6-/m0/s1.
What are the key properties of (1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine?
(1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 286.39 g/mol, XLogP of 0.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[(2R)-2-amino-2-(1H-1,2,4-triazol-5-yl)ethyl]disulfanyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 90193593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).