1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea

C19H27N5O2 — CID 126423852

IUPAC1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea
SMILESCc1c(NC(=O)N(C)CCC[C@@H]2CCCO2)cccc1-c1nncn1C
InChIInChI=1S/C19H27N5O2/c1-14-16(18-22-20-13-24(18)3)9-4-10-17(14)21-19(25)23(2)11-5-7-15-8-6-12-26-15/h4,9-10,13,15H,5-8,11-12H2,1-3H3,(H,21,25)/t15-/m1/s1
InChIKeySKRMJWDHMQNOSV-OAHLLOKOSA-N
MW357.46 g/mol
LogP3.21
Rot. Bonds6

About 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea

1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea (PubChem CID 126423852) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea
PubChem CID126423852
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea
SMILESCc1c(NC(=O)N(C)CCC[C@@H]2CCCO2)cccc1-c1nncn1C
InChIInChI=1S/C19H27N5O2/c1-14-16(18-22-20-13-24(18)3)9-4-10-17(14)21-19(25)23(2)11-5-7-15-8-6-12-26-15/h4,9-10,13,15H,5-8,11-12H2,1-3H3,(H,21,25)/t15-/m1/s1
InChIKeySKRMJWDHMQNOSV-OAHLLOKOSA-N
XLogP3.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-[(2R)-oxolan-2-yl]ethanesulfonamide
CID 95975753
3-[2-(4-methoxyphenyl)phenyl]-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125160875
3-[2-(4-methoxyphenyl)phenyl]-1-methyl-1-[3-[(2S)-oxolan-2-yl]propyl]urea
CID 125160872
3-[3-(2-ethyltetrazol-5-yl)phenyl]-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 72922904
3-(3-chloro-4-methylphenyl)-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 118767228
3-(3-benzylphenyl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125154893
3-[4-(3-fluorophenyl)phenyl]-1-methyl-1-[3-(oxolan-2-yl)propyl]urea
CID 118761000
1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125174332
3-(1,3-benzodioxol-5-yl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125167071
3-(2-chloro-5-sulfamoylphenyl)-1-methyl-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 125161769
3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95597649
1-methyl-3-[2-(1-methylbenzimidazol-2-yl)ethyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea
CID 126428709

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea?
The IUPAC name of 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea (CID 126423852) is 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea.
What is the SMILES notation for 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea?
The canonical SMILES for 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea is Cc1c(NC(=O)N(C)CCC[C@@H]2CCCO2)cccc1-c1nncn1C.
What is the InChIKey of 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea?
The InChIKey is SKRMJWDHMQNOSV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-14-16(18-22-20-13-24(18)3)9-4-10-17(14)21-19(25)23(2)11-5-7-15-8-6-12-26-15/h4,9-10,13,15H,5-8,11-12H2,1-3H3,(H,21,25)/t15-/m1/s1.
What are the key properties of 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea?
1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea has a molecular weight of 357.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1-[3-[(2R)-oxolan-2-yl]propyl]urea is sourced from PubChem (CID 126423852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).