N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine

C7H14N4S — CID 61385732

IUPACN-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine
SMILESCC(C)NCCSc1ncn[nH]1
InChIInChI=1S/C7H14N4S/c1-6(2)8-3-4-12-7-9-5-10-11-7/h5-6,8H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyXAMNFQZYNUDZPL-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.89
Rot. Bonds5

About N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine

N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine (PubChem CID 61385732) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine
PubChem CID61385732
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC NameN-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine
SMILESCC(C)NCCSc1ncn[nH]1
InChIInChI=1S/C7H14N4S/c1-6(2)8-3-4-12-7-9-5-10-11-7/h5-6,8H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyXAMNFQZYNUDZPL-UHFFFAOYSA-N
XLogP0.89
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine (CID 61385732) is N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine is CC(C)NCCSc1ncn[nH]1.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine?
The InChIKey is XAMNFQZYNUDZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-6(2)8-3-4-12-7-9-5-10-11-7/h5-6,8H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine?
N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine has a molecular weight of 186.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-2-amine is sourced from PubChem (CID 61385732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).