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

C18H25N5O2 — CID 75427088

IUPAC1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea
SMILESC=C(C)COCCNC(=O)Nc1cccc(Cn2nc(C)nc2C)c1
InChIInChI=1S/C18H25N5O2/c1-13(2)12-25-9-8-19-18(24)21-17-7-5-6-16(10-17)11-23-15(4)20-14(3)22-23/h5-7,10H,1,8-9,11-12H2,2-4H3,(H2,19,21,24)
InChIKeyXJMMBISTSTWQNK-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.66
Rot. Bonds8

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

1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea (PubChem CID 75427088) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea.

Molecular Properties

Compound Name1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea
PubChem CID75427088
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea
SMILESC=C(C)COCCNC(=O)Nc1cccc(Cn2nc(C)nc2C)c1
InChIInChI=1S/C18H25N5O2/c1-13(2)12-25-9-8-19-18(24)21-17-7-5-6-16(10-17)11-23-15(4)20-14(3)22-23/h5-7,10H,1,8-9,11-12H2,2-4H3,(H2,19,21,24)
InChIKeyXJMMBISTSTWQNK-UHFFFAOYSA-N
XLogP2.66
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea with MolForge

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Related Compounds

3-{2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)oxy]ethyl}-1-(2-methylcyclohexyl)urea
CID 138674555
N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 50969317
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(3-methylphenyl)piperazine-1-carboxamide
CID 51084734
4-{3-[4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]propyl}morpholine
CID 56700466
1-(2-Cyclopropyl-1-hydroxypropan-2-yl)-3-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]urea
CID 71858476
N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]acetamide
CID 71934501
3-[3-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-1-(3-hydroxybutyl)-1-methylurea
CID 71973165
1-Methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(propan-2-yloxymethyl)phenyl]urea
CID 71984887
1-[1-(2-Methylpropoxy)propan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 72010340
1-(3-Ethylphenyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
CID 72024484
N-tetrahydro-2-furanylmethyl-N'-[3-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
CID 91916966
3-[(4-Ethyl-4H-1,2,4-triazol-3-YL)methyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 124053288

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea?
The IUPAC name of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea (CID 75427088) is 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea.
What is the SMILES notation for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea?
The canonical SMILES for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea is C=C(C)COCCNC(=O)Nc1cccc(Cn2nc(C)nc2C)c1.
What is the InChIKey of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea?
The InChIKey is XJMMBISTSTWQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-13(2)12-25-9-8-19-18(24)21-17-7-5-6-16(10-17)11-23-15(4)20-14(3)22-23/h5-7,10H,1,8-9,11-12H2,2-4H3,(H2,19,21,24).
What are the key properties of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea?
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea has a molecular weight of 343.43 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-3-[2-(2-methylprop-2-enoxy)ethyl]urea is sourced from PubChem (CID 75427088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).