(1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine

C12H22N8S2 — CID 90193582

IUPAC(1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCCc1nc([C@@H](N)CSSC[C@H](N)c2n[nH]c(CC)n2)n[nH]1
InChIInChI=1S/C12H22N8S2/c1-3-9-15-11(19-17-9)7(13)5-21-22-6-8(14)12-16-10(4-2)18-20-12/h7-8H,3-6,13-14H2,1-2H3,(H,15,17,19)(H,16,18,20)/t7-,8-/m0/s1
InChIKeyIWJMPUPLKCQKFE-YUMQZZPRSA-N
MW342.50 g/mol
LogP1.13
Rot. Bonds9

About (1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine

(1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine (PubChem CID 90193582) has the molecular formula C12H22N8S2 and a molecular weight of 342.50 g/mol. Its IUPAC name is (1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name(1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine
PubChem CID90193582
Molecular FormulaC12H22N8S2
Molecular Weight342.50 g/mol
Exact Mass342.14
IUPAC Name(1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine
SMILESCCc1nc([C@@H](N)CSSC[C@H](N)c2n[nH]c(CC)n2)n[nH]1
InChIInChI=1S/C12H22N8S2/c1-3-9-15-11(19-17-9)7(13)5-21-22-6-8(14)12-16-10(4-2)18-20-12/h7-8H,3-6,13-14H2,1-2H3,(H,15,17,19)(H,16,18,20)/t7-,8-/m0/s1
InChIKeyIWJMPUPLKCQKFE-YUMQZZPRSA-N
XLogP1.13
TPSA135.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 51.13
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-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of (1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine (CID 90193582) is (1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for (1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for (1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine is CCc1nc([C@@H](N)CSSC[C@H](N)c2n[nH]c(CC)n2)n[nH]1.
What is the InChIKey of (1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is IWJMPUPLKCQKFE-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H22N8S2/c1-3-9-15-11(19-17-9)7(13)5-21-22-6-8(14)12-16-10(4-2)18-20-12/h7-8H,3-6,13-14H2,1-2H3,(H,15,17,19)(H,16,18,20)/t7-,8-/m0/s1.
What are the key properties of (1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine?
(1R)-2-[[(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 342.50 g/mol, XLogP of 1.13, 9 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-(5-ethyl-1H-1,2,4-triazol-3-yl)ethyl]disulfanyl]-1-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 90193582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).