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

C11H19N5O2 — CID 121499289

IUPAC1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCN(CC1CCCCO1)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H19N5O2/c1-16(7-9-4-2-3-5-18-9)11(17)12-6-10-13-8-14-15-10/h8-9H,2-7H2,1H3,(H,12,17)(H,13,14,15)
InChIKeyMFJFHCZJHNLOTQ-UHFFFAOYSA-N
MW253.31 g/mol
LogP0.52
Rot. Bonds4

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

1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea (PubChem CID 121499289) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
PubChem CID121499289
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
SMILESCN(CC1CCCCO1)C(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H19N5O2/c1-16(7-9-4-2-3-5-18-9)11(17)12-6-10-13-8-14-15-10/h8-9H,2-7H2,1H3,(H,12,17)(H,13,14,15)
InChIKeyMFJFHCZJHNLOTQ-UHFFFAOYSA-N
XLogP0.52
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-N-methyl-N-(oxan-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 61435982
N-methyl-N-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 77091135
3-amino-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61436031
3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea
CID 115589808
1-methyl-1-[[(2R)-oxan-2-yl]methyl]-3-[[6-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 164638231
1-methyl-3-[2-(2-methylimidazol-1-yl)ethyl]-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125145804
N-(1H-1,2,4-triazol-5-ylmethyl)cycloheptanecarboxamide
CID 62590368
5-amino-N-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 61435935
3-[2-(4-chlorophenyl)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 86826801
3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 86861539
1,3-dimethyl-1-(oxolan-2-ylmethyl)urea
CID 115590472
3-cyclohexyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 54883297

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The IUPAC name of 1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea (CID 121499289) is 1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea.
What is the SMILES notation for 1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The canonical SMILES for 1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea is CN(CC1CCCCO1)C(=O)NCc1ncn[nH]1.
What is the InChIKey of 1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
The InChIKey is MFJFHCZJHNLOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-16(7-9-4-2-3-5-18-9)11(17)12-6-10-13-8-14-15-10/h8-9H,2-7H2,1H3,(H,12,17)(H,13,14,15).
What are the key properties of 1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea?
1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea has a molecular weight of 253.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-2-ylmethyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea is sourced from PubChem (CID 121499289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).