3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea

C20H27N5O2 — CID 125439910

IUPAC3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea
SMILESCn1ncnc1CCNC(=O)N(C/C=C/c1ccccc1)C[C@H]1CCCO1
InChIInChI=1S/C20H27N5O2/c1-24-19(22-16-23-24)11-12-21-20(26)25(15-18-10-6-14-27-18)13-5-9-17-7-3-2-4-8-17/h2-5,7-9,16,18H,6,10-15H2,1H3,(H,21,26)/b9-5+/t18-/m1/s1
InChIKeyKVFGLNDOOBRNHY-QKYXPGDISA-N
MW369.47 g/mol
LogP2.26
Rot. Bonds8

About 3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea

3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea (PubChem CID 125439910) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea.

Molecular Properties

Compound Name3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea
PubChem CID125439910
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea
SMILESCn1ncnc1CCNC(=O)N(C/C=C/c1ccccc1)C[C@H]1CCCO1
InChIInChI=1S/C20H27N5O2/c1-24-19(22-16-23-24)11-12-21-20(26)25(15-18-10-6-14-27-18)13-5-9-17-7-3-2-4-8-17/h2-5,7-9,16,18H,6,10-15H2,1H3,(H,21,26)/b9-5+/t18-/m1/s1
InChIKeyKVFGLNDOOBRNHY-QKYXPGDISA-N
XLogP2.26
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,2-oxazol-3-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea
CID 126432973
1-methyl-N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]benzimidazole-5-carboxamide
CID 74230801
3-[2-(2-methylpropyl)pyrazol-3-yl]-1-(oxolan-2-ylmethyl)-1-(3-phenylprop-2-enyl)urea
CID 91939927
2-ethyl-4-methyl-N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]-1,3-thiazole-5-carboxamide
CID 74231482
2-cyclopropyl-6-oxo-N-[[(2R)-oxolan-2-yl]methyl]-N-[(E)-3-phenylprop-2-enyl]-1H-pyrimidine-5-carboxamide
CID 97143830
2-cyclopropyl-6-oxo-N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]-1H-pyrimidine-5-carboxamide
CID 70708734
N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 131949751
2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-enyl)acetamide
CID 91940786
2-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 72931700
2-(2,6-dioxo-1,3-diazinan-1-yl)-N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-enyl)acetamide
CID 91940757
(E)-N-[[(2R)-oxolan-2-yl]methyl]-3-phenyl-N-[(E)-3-phenylprop-2-enyl]prop-2-en-1-amine
CID 7323694
3-[2-(benzimidazol-1-yl)ethyl]-1-benzyl-1-(oxolan-2-ylmethyl)urea
CID 139000215

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea?
The IUPAC name of 3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea (CID 125439910) is 3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea.
What is the SMILES notation for 3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea?
The canonical SMILES for 3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea is Cn1ncnc1CCNC(=O)N(C/C=C/c1ccccc1)C[C@H]1CCCO1.
What is the InChIKey of 3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea?
The InChIKey is KVFGLNDOOBRNHY-QKYXPGDISA-N. The full InChI is InChI=1S/C20H27N5O2/c1-24-19(22-16-23-24)11-12-21-20(26)25(15-18-10-6-14-27-18)13-5-9-17-7-3-2-4-8-17/h2-5,7-9,16,18H,6,10-15H2,1H3,(H,21,26)/b9-5+/t18-/m1/s1.
What are the key properties of 3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea?
3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea has a molecular weight of 369.47 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-[(E)-3-phenylprop-2-enyl]urea is sourced from PubChem (CID 125439910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).