1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea

C16H19N5O2 — CID 98873454

IUPAC1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-n2cncn2)c1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H19N5O2/c22-16(20-14-7-13-4-5-15(14)23-13)18-8-11-2-1-3-12(6-11)21-10-17-9-19-21/h1-3,6,9-10,13-15H,4-5,7-8H2,(H2,18,20,22)/t13-,14+,15-/m1/s1
InChIKeyRSECQRLSIOPQKI-QLFBSQMISA-N
MW313.36 g/mol
LogP1.39
Rot. Bonds4

About 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea

1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea (PubChem CID 98873454) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
PubChem CID98873454
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(-n2cncn2)c1)N[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H19N5O2/c22-16(20-14-7-13-4-5-15(14)23-13)18-8-11-2-1-3-12(6-11)21-10-17-9-19-21/h1-3,6,9-10,13-15H,4-5,7-8H2,(H2,18,20,22)/t13-,14+,15-/m1/s1
InChIKeyRSECQRLSIOPQKI-QLFBSQMISA-N
XLogP1.39
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122002728
1-[[3-(cyclopentyloxymethyl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849858
1-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropane-1-carboxamide
CID 119781695
1-[(1R,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 95936437
3-amino-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119781706
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[1-(2-phenylethyl)imidazol-2-yl]methyl]urea
CID 98849989
2-(4-cyclopropylphenyl)-2-hydroxy-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 166259540
1-[(2S,4R)-2-cyclopropyloxan-4-yl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 99625310
N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119781726
(2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 124606786
(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002730

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea (CID 98873454) is 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea is O=C(NCc1cccc(-n2cncn2)c1)N[C@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The InChIKey is RSECQRLSIOPQKI-QLFBSQMISA-N. The full InChI is InChI=1S/C16H19N5O2/c22-16(20-14-7-13-4-5-15(14)23-13)18-8-11-2-1-3-12(6-11)21-10-17-9-19-21/h1-3,6,9-10,13-15H,4-5,7-8H2,(H2,18,20,22)/t13-,14+,15-/m1/s1.
What are the key properties of 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea has a molecular weight of 313.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 98873454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).