1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea

C16H23N5O2 — CID 146126898

IUPAC1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
SMILESCC(C)COc1ccccc1NC(=O)N(C)CCn1cnnc1
InChIInChI=1S/C16H23N5O2/c1-13(2)10-23-15-7-5-4-6-14(15)19-16(22)20(3)8-9-21-11-17-18-12-21/h4-7,11-13H,8-10H2,1-3H3,(H,19,22)
InChIKeyXYIDNZSZVIJCKV-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.48
Rot. Bonds7

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

1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea (PubChem CID 146126898) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
PubChem CID146126898
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
SMILESCC(C)COc1ccccc1NC(=O)N(C)CCn1cnnc1
InChIInChI=1S/C16H23N5O2/c1-13(2)10-23-15-7-5-4-6-14(15)19-16(22)20(3)8-9-21-11-17-18-12-21/h4-7,11-13H,8-10H2,1-3H3,(H,19,22)
InChIKeyXYIDNZSZVIJCKV-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(oxan-2-yl)ethyl]urea
CID 118793915
1-methyl-3-[2-(2-phenylethynyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
CID 71920484
N,N'-bis[2-(2-methylpropoxy)phenyl]hexanediamide
CID 17074524
(2S)-2-amino-N-[2-(2-methylpropoxy)phenyl]propanamide
CID 93360503
4-hydroxy-N-[2-(2-methylpropoxy)phenyl]butanamide
CID 79203312
N,N'-bis[2-(2-methylpropoxy)phenyl]nonanediamide
CID 17074526
1-butyl-1-methyl-3-(2-propan-2-yloxyphenyl)urea
CID 108990816
N-[2-(2-methylpropoxy)phenyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 55887932
1-[(2S)-1-imidazol-1-ylpropan-2-yl]-3-[2-(2-methylpropoxy)phenyl]urea
CID 94166237
1-ethyl-N-[2-(2-methylpropoxy)phenyl]-3-propan-2-ylpyrazole-5-carboxamide
CID 87027958
(2S)-2-amino-3-methyl-N-[2-(2-methylpropoxy)phenyl]pentanamide
CID 61174256
1-[2-(2-methylpropoxy)phenyl]-3-pentan-3-ylurea
CID 47264632

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The IUPAC name of 1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea (CID 146126898) is 1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The canonical SMILES for 1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea is CC(C)COc1ccccc1NC(=O)N(C)CCn1cnnc1.
What is the InChIKey of 1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The InChIKey is XYIDNZSZVIJCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-13(2)10-23-15-7-5-4-6-14(15)19-16(22)20(3)8-9-21-11-17-18-12-21/h4-7,11-13H,8-10H2,1-3H3,(H,19,22).
What are the key properties of 1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea has a molecular weight of 317.39 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2-methylpropoxy)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]urea is sourced from PubChem (CID 146126898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).