1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea

C16H21N5O2 — CID 75440810

IUPAC1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea
SMILESC=C(C)CN(CC)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
InChIInChI=1S/C16H21N5O2/c1-5-20(10-12(2)3)15(22)18-13-6-8-14(9-7-13)21-16(23)19(4)11-17-21/h6-9,11H,2,5,10H2,1,3-4H3,(H,18,22)
InChIKeyHMXHUTPMTFFZHX-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.00
Rot. Bonds5

About 1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea

1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea (PubChem CID 75440810) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea
PubChem CID75440810
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea
SMILESC=C(C)CN(CC)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1
InChIInChI=1S/C16H21N5O2/c1-5-20(10-12(2)3)15(22)18-13-6-8-14(9-7-13)21-16(23)19(4)11-17-21/h6-9,11H,2,5,10H2,1,3-4H3,(H,18,22)
InChIKeyHMXHUTPMTFFZHX-UHFFFAOYSA-N
XLogP2.00
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Urea, N,N''-1,4-phenylenebis[N',N'-diethyl-
CID 117003
(dimethylamino)-N-{4-[(dimethylamino)carbonylamino]phenyl}carboxamide
CID 4396853
Urea, N-(4-aminophenyl)-N'-((ethylamino)iminomethyl)-, dihydrochloride
CID 135599714
3-amino-1-methyl-4-phenyl-1H-1,2,4-triazol-5(4H)-one
CID 79006248
1-[3-(3-Oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea
CID 47075723
2-Phenyl-2,4-dihydro-[1,2,4]triazol-3-one
CID 135537082
1-(4-Aminophenyl)-3-methyl-4,5-dihydro-1h-1,2,4-triazol-5-one
CID 137965692
N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-4-propan-2-ylpiperazine-1-carboxamide
CID 75440808
1-[2-(Dimethylamino)ethyl]-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-propan-2-ylurea
CID 75452762
N-(cyclopropylmethyl)-3-(4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-phenylpropanamide
CID 137975045
(2S)-2-methyl-N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]pyrrolidine-1-sulfonamide
CID 164633805
1-(2-Fluoro-4-aminophenyl)-3-methyl-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 14819725

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea?
The IUPAC name of 1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea (CID 75440810) is 1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea.
What is the SMILES notation for 1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea?
The canonical SMILES for 1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea is C=C(C)CN(CC)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1.
What is the InChIKey of 1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea?
The InChIKey is HMXHUTPMTFFZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-5-20(10-12(2)3)15(22)18-13-6-8-14(9-7-13)21-16(23)19(4)11-17-21/h6-9,11H,2,5,10H2,1,3-4H3,(H,18,22).
What are the key properties of 1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea?
1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea has a molecular weight of 315.38 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-(2-methylprop-2-enyl)urea is sourced from PubChem (CID 75440810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).