(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol

C6H12N4S — CID 90195680

IUPAC(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol
SMILESCCc1nc([C@@H](N)CS)n[nH]1
InChIInChI=1S/C6H12N4S/c1-2-5-8-6(10-9-5)4(7)3-11/h4,11H,2-3,7H2,1H3,(H,8,9,10)/t4-/m0/s1
InChIKeyYIOXJJXCSJSKLQ-BYPYZUCNSA-N
MW172.26 g/mol
LogP0.30
Rot. Bonds3

About (2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol

(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol (PubChem CID 90195680) has the molecular formula C6H12N4S and a molecular weight of 172.26 g/mol. Its IUPAC name is (2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol.

Molecular Properties

Compound Name(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol
PubChem CID90195680
Molecular FormulaC6H12N4S
Molecular Weight172.26 g/mol
Exact Mass172.08
IUPAC Name(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol
SMILESCCc1nc([C@@H](N)CS)n[nH]1
InChIInChI=1S/C6H12N4S/c1-2-5-8-6(10-9-5)4(7)3-11/h4,11H,2-3,7H2,1H3,(H,8,9,10)/t4-/m0/s1
InChIKeyYIOXJJXCSJSKLQ-BYPYZUCNSA-N
XLogP0.30
TPSA67.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.26
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol?
The IUPAC name of (2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol (CID 90195680) is (2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol.
What is the SMILES notation for (2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol?
The canonical SMILES for (2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol is CCc1nc([C@@H](N)CS)n[nH]1.
What is the InChIKey of (2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol?
The InChIKey is YIOXJJXCSJSKLQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12N4S/c1-2-5-8-6(10-9-5)4(7)3-11/h4,11H,2-3,7H2,1H3,(H,8,9,10)/t4-/m0/s1.
What are the key properties of (2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol?
(2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol has a molecular weight of 172.26 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(5-ethyl-1H-1,2,4-triazol-3-yl)ethanethiol is sourced from PubChem (CID 90195680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).