N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C13H20N6O — CID 64511108

IUPACN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C13H20N6O/c1-9-11(10(2)19(4)17-9)5-6-13(20)18(3)7-12-14-8-15-16-12/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyMZLGXQAHDIRSHT-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.75
Rot. Bonds5

About N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 64511108) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID64511108
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C13H20N6O/c1-9-11(10(2)19(4)17-9)5-6-13(20)18(3)7-12-14-8-15-16-12/h8H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyMZLGXQAHDIRSHT-UHFFFAOYSA-N
XLogP0.75
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 64511108) is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is MZLGXQAHDIRSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-9-11(10(2)19(4)17-9)5-6-13(20)18(3)7-12-14-8-15-16-12/h8H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 276.34 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 64511108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).