N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine

C8H16N4S — CID 64620627

IUPACN-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine
SMILESCCNC(C)C(C)Sc1ncn[nH]1
InChIInChI=1S/C8H16N4S/c1-4-9-6(2)7(3)13-8-10-5-11-12-8/h5-7,9H,4H2,1-3H3,(H,10,11,12)
InChIKeyPIOMMZWQIIOJLY-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.28
Rot. Bonds5

About N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine

N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine (PubChem CID 64620627) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine
PubChem CID64620627
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC NameN-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine
SMILESCCNC(C)C(C)Sc1ncn[nH]1
InChIInChI=1S/C8H16N4S/c1-4-9-6(2)7(3)13-8-10-5-11-12-8/h5-7,9H,4H2,1-3H3,(H,10,11,12)
InChIKeyPIOMMZWQIIOJLY-UHFFFAOYSA-N
XLogP1.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine?
The IUPAC name of N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine (CID 64620627) is N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine.
What is the SMILES notation for N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine?
The canonical SMILES for N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine is CCNC(C)C(C)Sc1ncn[nH]1.
What is the InChIKey of N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine?
The InChIKey is PIOMMZWQIIOJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-4-9-6(2)7(3)13-8-10-5-11-12-8/h5-7,9H,4H2,1-3H3,(H,10,11,12).
What are the key properties of N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine?
N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine has a molecular weight of 200.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)butan-2-amine is sourced from PubChem (CID 64620627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).