1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C12H19N7O — CID 71892924

IUPAC1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)N(C)Cc1cnn(C)c1)c1nncn1C
InChIInChI=1S/C12H19N7O/c1-9(11-16-13-8-18(11)3)15-12(20)17(2)6-10-5-14-19(4)7-10/h5,7-9H,6H2,1-4H3,(H,15,20)
InChIKeyBWPMECKTGRNHQN-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.45
Rot. Bonds4

About 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 71892924) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID71892924
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCC(NC(=O)N(C)Cc1cnn(C)c1)c1nncn1C
InChIInChI=1S/C12H19N7O/c1-9(11-16-13-8-18(11)3)15-12(20)17(2)6-10-5-14-19(4)7-10/h5,7-9H,6H2,1-4H3,(H,15,20)
InChIKeyBWPMECKTGRNHQN-UHFFFAOYSA-N
XLogP0.45
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 71892924) is 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CC(NC(=O)N(C)Cc1cnn(C)c1)c1nncn1C.
What is the InChIKey of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is BWPMECKTGRNHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c1-9(11-16-13-8-18(11)3)15-12(20)17(2)6-10-5-14-19(4)7-10/h5,7-9H,6H2,1-4H3,(H,15,20).
What are the key properties of 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 277.33 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 71892924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).