1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea

C21H23N5O2 — CID 90542072

IUPAC1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H23N5O2/c1-15-7-11-17(12-8-15)23-20(27)22-13-14-25-21(28)26(18-5-3-2-4-6-18)19(24-25)16-9-10-16/h2-8,11-12,16H,9-10,13-14H2,1H3,(H2,22,23,27)
InChIKeyDYAZUVYFAJOHRP-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.04
Rot. Bonds6

About 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea

1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea (PubChem CID 90542072) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea
PubChem CID90542072
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H23N5O2/c1-15-7-11-17(12-8-15)23-20(27)22-13-14-25-21(28)26(18-5-3-2-4-6-18)19(24-25)16-9-10-16/h2-8,11-12,16H,9-10,13-14H2,1H3,(H2,22,23,27)
InChIKeyDYAZUVYFAJOHRP-UHFFFAOYSA-N
XLogP3.04
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
CID 71793456
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90542092
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 90542078
1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
CID 90542095
N-(4-acetamidophenyl)-2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)acetamide
CID 90542476
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea
CID 71793459
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 90542053
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 90542085
2-benzylsulfanyl-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 71793427
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 90542048
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 90542051
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(tetrazol-2-yl)acetamide
CID 90542060

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea (CID 90542072) is 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCCn2nc(C3CC3)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea?
The InChIKey is DYAZUVYFAJOHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-15-7-11-17(12-8-15)23-20(27)22-13-14-25-21(28)26(18-5-3-2-4-6-18)19(24-25)16-9-10-16/h2-8,11-12,16H,9-10,13-14H2,1H3,(H2,22,23,27).
What are the key properties of 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea?
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea has a molecular weight of 377.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 90542072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).