1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea

C16H23N5O2 — CID 51083986

IUPAC1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESCOCC(C)N(C)C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H23N5O2/c1-13(10-23-3)20(2)16(22)18-8-14-4-6-15(7-5-14)9-21-12-17-11-19-21/h4-7,11-13H,8-10H2,1-3H3,(H,18,22)
InChIKeySPDOXNCWZNGACT-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.50
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea

1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 51083986) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID51083986
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESCOCC(C)N(C)C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H23N5O2/c1-13(10-23-3)20(2)16(22)18-8-14-4-6-15(7-5-14)9-21-12-17-11-19-21/h4-7,11-13H,8-10H2,1-3H3,(H,18,22)
InChIKeySPDOXNCWZNGACT-UHFFFAOYSA-N
XLogP1.50
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18161214
(2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide
CID 119838497
3-(4-fluorophenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 38755360
2-(4-propan-2-ylphenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 51298559
5-chloro-2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18126602
2-propan-2-ylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55556512
N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 95167728
2-(3,4-dimethylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132316
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 43038168
2-hydroxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18132348
N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42929631
3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (CID 51083986) is 1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is COCC(C)N(C)C(=O)NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is SPDOXNCWZNGACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-13(10-23-3)20(2)16(22)18-8-14-4-6-15(7-5-14)9-21-12-17-11-19-21/h4-7,11-13H,8-10H2,1-3H3,(H,18,22).
What are the key properties of 1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 317.39 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 51083986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).