1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea

C19H23N7O — CID 72889458

IUPAC1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
SMILESCc1nccc(-c2cccc(NC(=O)NCCCn3nc(C)nc3C)c2)n1
InChIInChI=1S/C19H23N7O/c1-13-20-10-8-18(23-13)16-6-4-7-17(12-16)24-19(27)21-9-5-11-26-15(3)22-14(2)25-26/h4,6-8,10,12H,5,9,11H2,1-3H3,(H2,21,24,27)
InChIKeyQJTCCULMMDRXET-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.87
Rot. Bonds6

About 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea

1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea (PubChem CID 72889458) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
PubChem CID72889458
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
SMILESCc1nccc(-c2cccc(NC(=O)NCCCn3nc(C)nc3C)c2)n1
InChIInChI=1S/C19H23N7O/c1-13-20-10-8-18(23-13)16-6-4-7-17(12-16)24-19(27)21-9-5-11-26-15(3)22-14(2)25-26/h4,6-8,10,12H,5,9,11H2,1-3H3,(H2,21,24,27)
InChIKeyQJTCCULMMDRXET-UHFFFAOYSA-N
XLogP2.87
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea
CID 72891236
1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 118764919
4-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 119707129
1-(1,4-dimethyl-3-phenylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 72910619
N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide
CID 118783002
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea
CID 72885852
4-tert-butyl-N-[3-[3-(2-methylpyrimidin-4-yl)anilino]-3-oxopropyl]benzamide
CID 39028780
1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 95302837
2-methyl-3-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]propanamide;hydrochloride
CID 119707145
N-[3-(2-methylpyrimidin-4-yl)phenyl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 39259943
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 72917481

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea (CID 72889458) is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea is Cc1nccc(-c2cccc(NC(=O)NCCCn3nc(C)nc3C)c2)n1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The InChIKey is QJTCCULMMDRXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-13-20-10-8-18(23-13)16-6-4-7-17(12-16)24-19(27)21-9-5-11-26-15(3)22-14(2)25-26/h4,6-8,10,12H,5,9,11H2,1-3H3,(H2,21,24,27).
What are the key properties of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea has a molecular weight of 365.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 72889458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).