1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea

C22H29N5O2 — CID 138706231

IUPAC1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea
SMILESCC1CCCCC1NC(=O)NCCC(=O)c1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C22H29N5O2/c1-15-7-5-6-10-18(15)24-22(29)23-14-13-19(28)21-26-25-20(16-11-12-16)27(21)17-8-3-2-4-9-17/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3,(H2,23,24,29)
InChIKeyJNFRQCJYQGKSPB-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.60
Rot. Bonds7

About 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea

1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea (PubChem CID 138706231) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea
PubChem CID138706231
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea
SMILESCC1CCCCC1NC(=O)NCCC(=O)c1nnc(C2CC2)n1-c1ccccc1
InChIInChI=1S/C22H29N5O2/c1-15-7-5-6-10-18(15)24-22(29)23-14-13-19(28)21-26-25-20(16-11-12-16)27(21)17-8-3-2-4-9-17/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3,(H2,23,24,29)
InChIKeyJNFRQCJYQGKSPB-UHFFFAOYSA-N
XLogP3.60
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea with MolForge

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Related Compounds

1-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)oxy]ethyl]-3-(2-methylcyclohexyl)urea;1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea
CID 160930426
1-cyclohexyl-3-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]urea
CID 155607964
N-(2-methylcyclohexyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4566895
N-(2-methylcyclohexyl)-3-[(2-phenylacetyl)amino]propanamide
CID 24593173
N-[2-[[(1R,2R)-2-methylcyclopentyl]carbamoylamino]ethyl]-2-phenylacetamide
CID 95339721
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8787455
2-[(2-methylcyclohexyl)carbamoylamino]-N-(2-phenylethyl)acetamide
CID 134003762
N-[(2-methylcyclohexyl)carbamoyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 17450417
3-cyclopropyl-N-(2-methylcyclohexyl)-1-phenylpyrazole-5-carboxamide
CID 43024528
N-[(1R,2R)-2-methylcyclohexyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 40633314
1-(2-methylcycloheptyl)-3-propylurea
CID 115660989
N-[(1S,2S)-2-methylcyclohexyl]-2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40989390

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea?
The IUPAC name of 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea (CID 138706231) is 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea.
What is the SMILES notation for 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea?
The canonical SMILES for 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea is CC1CCCCC1NC(=O)NCCC(=O)c1nnc(C2CC2)n1-c1ccccc1.
What is the InChIKey of 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea?
The InChIKey is JNFRQCJYQGKSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-15-7-5-6-10-18(15)24-22(29)23-14-13-19(28)21-26-25-20(16-11-12-16)27(21)17-8-3-2-4-9-17/h2-4,8-9,15-16,18H,5-7,10-14H2,1H3,(H2,23,24,29).
What are the key properties of 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea?
1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea has a molecular weight of 395.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)-3-oxopropyl]-3-(2-methylcyclohexyl)urea is sourced from PubChem (CID 138706231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).