(1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine

C6H8N4 — CID 73051824

IUPAC(1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine
SMILESC#CC[C@H](N)c1ncn[nH]1
InChIInChI=1S/C6H8N4/c1-2-3-5(7)6-8-4-9-10-6/h1,4-5H,3,7H2,(H,8,9,10)/t5-/m0/s1
InChIKeyBAPGLPCYDLMCAY-YFKPBYRVSA-N
MW136.16 g/mol
LogP-0.17
Rot. Bonds2

About (1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine

(1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine (PubChem CID 73051824) has the molecular formula C6H8N4 and a molecular weight of 136.16 g/mol. Its IUPAC name is (1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine.

Molecular Properties

Compound Name(1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine
PubChem CID73051824
Molecular FormulaC6H8N4
Molecular Weight136.16 g/mol
Exact Mass136.07
IUPAC Name(1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine
SMILESC#CC[C@H](N)c1ncn[nH]1
InChIInChI=1S/C6H8N4/c1-2-3-5(7)6-8-4-9-10-6/h1,4-5H,3,7H2,(H,8,9,10)/t5-/m0/s1
InChIKeyBAPGLPCYDLMCAY-YFKPBYRVSA-N
XLogP-0.17
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.16
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine?
The IUPAC name of (1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine (CID 73051824) is (1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine.
What is the SMILES notation for (1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine?
The canonical SMILES for (1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine is C#CC[C@H](N)c1ncn[nH]1.
What is the InChIKey of (1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine?
The InChIKey is BAPGLPCYDLMCAY-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H8N4/c1-2-3-5(7)6-8-4-9-10-6/h1,4-5H,3,7H2,(H,8,9,10)/t5-/m0/s1.
What are the key properties of (1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine?
(1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine has a molecular weight of 136.16 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1H-1,2,4-triazol-5-yl)but-3-yn-1-amine is sourced from PubChem (CID 73051824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).