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

C15H21N5O2 — CID 118787319

IUPAC1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
SMILESCOC[C@H](C)NC(=O)Nc1ccc(Cc2n[nH]c(C)n2)cc1
InChIInChI=1S/C15H21N5O2/c1-10(9-22-3)16-15(21)18-13-6-4-12(5-7-13)8-14-17-11(2)19-20-14/h4-7,10H,8-9H2,1-3H3,(H2,16,18,21)(H,17,19,20)/t10-/m0/s1
InChIKeyYAPHHNQQPWKAQE-JTQLQIEISA-N
MW303.37 g/mol
LogP1.86
Rot. Bonds6

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

1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea (PubChem CID 118787319) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
PubChem CID118787319
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea
SMILESCOC[C@H](C)NC(=O)Nc1ccc(Cc2n[nH]c(C)n2)cc1
InChIInChI=1S/C15H21N5O2/c1-10(9-22-3)16-15(21)18-13-6-4-12(5-7-13)8-14-17-11(2)19-20-14/h4-7,10H,8-9H2,1-3H3,(H2,16,18,21)(H,17,19,20)/t10-/m0/s1
InChIKeyYAPHHNQQPWKAQE-JTQLQIEISA-N
XLogP1.86
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?
The IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea (CID 118787319) is 1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea is COC[C@H](C)NC(=O)Nc1ccc(Cc2n[nH]c(C)n2)cc1.
What is the InChIKey of 1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?
The InChIKey is YAPHHNQQPWKAQE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21N5O2/c1-10(9-22-3)16-15(21)18-13-6-4-12(5-7-13)8-14-17-11(2)19-20-14/h4-7,10H,8-9H2,1-3H3,(H2,16,18,21)(H,17,19,20)/t10-/m0/s1.
What are the key properties of 1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea?
1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea has a molecular weight of 303.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxypropan-2-yl]-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]urea is sourced from PubChem (CID 118787319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).