ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine

C11H26N4S — CID 177033840

IUPACethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCC.CC.CSC(C)(C)c1n[nH]c(CN)n1
InChIInChI=1S/C7H14N4S.2C2H6/c1-7(2,12-3)6-9-5(4-8)10-11-6;2*1-2/h4,8H2,1-3H3,(H,9,10,11);2*1-2H3
InChIKeySKNUYJJVQNLLRM-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.91
Rot. Bonds3

About ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine

ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 177033840) has the molecular formula C11H26N4S and a molecular weight of 246.42 g/mol. Its IUPAC name is ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Nameethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID177033840
Molecular FormulaC11H26N4S
Molecular Weight246.42 g/mol
Exact Mass246.19
IUPAC Nameethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCC.CC.CSC(C)(C)c1n[nH]c(CN)n1
InChIInChI=1S/C7H14N4S.2C2H6/c1-7(2,12-3)6-9-5(4-8)10-11-6;2*1-2/h4,8H2,1-3H3,(H,9,10,11);2*1-2H3
InChIKeySKNUYJJVQNLLRM-UHFFFAOYSA-N
XLogP2.91
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine (CID 177033840) is ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine is CC.CC.CSC(C)(C)c1n[nH]c(CN)n1.
What is the InChIKey of ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is SKNUYJJVQNLLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S.2C2H6/c1-7(2,12-3)6-9-5(4-8)10-11-6;2*1-2/h4,8H2,1-3H3,(H,9,10,11);2*1-2H3.
What are the key properties of ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine?
ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 246.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[3-(2-methylsulfanylpropan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 177033840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).