ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine

C11H24N4 — CID 176995479

IUPACethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESCC.CCCn1cnnc1CNC(C)C
InChIInChI=1S/C9H18N4.C2H6/c1-4-5-13-7-11-12-9(13)6-10-8(2)3;1-2/h7-8,10H,4-6H2,1-3H3;1-2H3
InChIKeyNCMKTVYDOUXEBB-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.21
Rot. Bonds5

About ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine

ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine (PubChem CID 176995479) has the molecular formula C11H24N4 and a molecular weight of 212.34 g/mol. Its IUPAC name is ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound Nameethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
PubChem CID176995479
Molecular FormulaC11H24N4
Molecular Weight212.34 g/mol
Exact Mass212.20
IUPAC Nameethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESCC.CCCn1cnnc1CNC(C)C
InChIInChI=1S/C9H18N4.C2H6/c1-4-5-13-7-11-12-9(13)6-10-8(2)3;1-2/h7-8,10H,4-6H2,1-3H3;1-2H3
InChIKeyNCMKTVYDOUXEBB-UHFFFAOYSA-N
XLogP2.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The IUPAC name of ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine (CID 176995479) is ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine.
What is the SMILES notation for ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The canonical SMILES for ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine is CC.CCCn1cnnc1CNC(C)C.
What is the InChIKey of ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The InChIKey is NCMKTVYDOUXEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4.C2H6/c1-4-5-13-7-11-12-9(13)6-10-8(2)3;1-2/h7-8,10H,4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine has a molecular weight of 212.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(4-propyl-1,2,4-triazol-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 176995479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).