1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea

C9H17N5O — CID 79162269

IUPAC1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCCN(CC)C(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C9H17N5O/c1-4-14(5-2)9(15)13(3)6-8-10-7-11-12-8/h7H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyJCWTYQVVCKXXAY-UHFFFAOYSA-N
MW211.27 g/mol
LogP0.70
Rot. Bonds4

About 1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea

1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 79162269) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID79162269
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCCN(CC)C(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C9H17N5O/c1-4-14(5-2)9(15)13(3)6-8-10-7-11-12-8/h7H,4-6H2,1-3H3,(H,10,11,12)
InChIKeyJCWTYQVVCKXXAY-UHFFFAOYSA-N
XLogP0.70
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 79162269) is 1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea is CCN(CC)C(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of 1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is JCWTYQVVCKXXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-4-14(5-2)9(15)13(3)6-8-10-7-11-12-8/h7H,4-6H2,1-3H3,(H,10,11,12).
What are the key properties of 1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 211.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-methyl-3-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 79162269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).