1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

C10H19N5O — CID 165449469

IUPAC1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCCC(C)(C)NC(=O)NCc1n[nH]c(C)n1
InChIInChI=1S/C10H19N5O/c1-5-10(3,4)13-9(16)11-6-8-12-7(2)14-15-8/h5-6H2,1-4H3,(H2,11,13,16)(H,12,14,15)
InChIKeyRPERNEWHQOBASR-UHFFFAOYSA-N
MW225.30 g/mol
LogP1.10
Rot. Bonds4

About 1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea

1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 165449469) has the molecular formula C10H19N5O and a molecular weight of 225.30 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
PubChem CID165449469
Molecular FormulaC10H19N5O
Molecular Weight225.30 g/mol
Exact Mass225.16
IUPAC Name1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
SMILESCCC(C)(C)NC(=O)NCc1n[nH]c(C)n1
InChIInChI=1S/C10H19N5O/c1-5-10(3,4)13-9(16)11-6-8-12-7(2)14-15-8/h5-6H2,1-4H3,(H2,11,13,16)(H,12,14,15)
InChIKeyRPERNEWHQOBASR-UHFFFAOYSA-N
XLogP1.10
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea (CID 165449469) is 1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is CCC(C)(C)NC(=O)NCc1n[nH]c(C)n1.
What is the InChIKey of 1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is RPERNEWHQOBASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O/c1-5-10(3,4)13-9(16)11-6-8-12-7(2)14-15-8/h5-6H2,1-4H3,(H2,11,13,16)(H,12,14,15).
What are the key properties of 1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea?
1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 225.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 165449469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).