1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea

C21H30N6O2 — CID 136530337

IUPAC1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea
SMILESCn1cnc(-c2cccc(NC(=O)NCC3(N4CCOCC4)CCCCC3)c2)n1
InChIInChI=1S/C21H30N6O2/c1-26-16-23-19(25-26)17-6-5-7-18(14-17)24-20(28)22-15-21(8-3-2-4-9-21)27-10-12-29-13-11-27/h5-7,14,16H,2-4,8-13,15H2,1H3,(H2,22,24,28)
InChIKeyRGHGFGOHDKODSO-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.64
Rot. Bonds5

About 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea

1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea (PubChem CID 136530337) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea
PubChem CID136530337
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea
SMILESCn1cnc(-c2cccc(NC(=O)NCC3(N4CCOCC4)CCCCC3)c2)n1
InChIInChI=1S/C21H30N6O2/c1-26-16-23-19(25-26)17-6-5-7-18(14-17)24-20(28)22-15-21(8-3-2-4-9-21)27-10-12-29-13-11-27/h5-7,14,16H,2-4,8-13,15H2,1H3,(H2,22,24,28)
InChIKeyRGHGFGOHDKODSO-UHFFFAOYSA-N
XLogP2.64
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea with MolForge

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Related Compounds

3-acetamido-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 18150674
1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 86797527
1-(3-acetylphenyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]urea
CID 55696476
1-(1-methylpyrazol-3-yl)-3-[(1-piperidin-1-ylcyclohexyl)methyl]urea
CID 136524276
3,4-diethoxy-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 35762390
4-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 2559826
1-[(1-methyl-4-morpholin-4-ylpiperidin-4-yl)methyl]-3-(5,6,7,8-tetrahydroquinolin-3-yl)urea
CID 128786675
1-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea
CID 56553698
N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-pyrrol-1-ylbenzamide
CID 17404060
1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 134056877
1-cyclopentyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea
CID 38156413
3-methyl-N-[2-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111004431

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea?
The IUPAC name of 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea (CID 136530337) is 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea.
What is the SMILES notation for 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea?
The canonical SMILES for 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea is Cn1cnc(-c2cccc(NC(=O)NCC3(N4CCOCC4)CCCCC3)c2)n1.
What is the InChIKey of 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea?
The InChIKey is RGHGFGOHDKODSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-26-16-23-19(25-26)17-6-5-7-18(14-17)24-20(28)22-15-21(8-3-2-4-9-21)27-10-12-29-13-11-27/h5-7,14,16H,2-4,8-13,15H2,1H3,(H2,22,24,28).
What are the key properties of 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea?
1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea has a molecular weight of 398.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea is sourced from PubChem (CID 136530337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).