1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea

C18H23N5O3 — CID 125172398

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
SMILESO=C(NCc1nnc2n1CCC2)Nc1ccccc1OC[C@@H]1CCCO1
InChIInChI=1S/C18H23N5O3/c24-18(19-11-17-22-21-16-8-3-9-23(16)17)20-14-6-1-2-7-15(14)26-12-13-5-4-10-25-13/h1-2,6-7,13H,3-5,8-12H2,(H2,19,20,24)/t13-/m0/s1
InChIKeyXVLPROGJJFYLER-ZDUSSCGKSA-N
MW357.41 g/mol
LogP2.10
Rot. Bonds6

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea (PubChem CID 125172398) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
PubChem CID125172398
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
SMILESO=C(NCc1nnc2n1CCC2)Nc1ccccc1OC[C@@H]1CCCO1
InChIInChI=1S/C18H23N5O3/c24-18(19-11-17-22-21-16-8-3-9-23(16)17)20-14-6-1-2-7-15(14)26-12-13-5-4-10-25-13/h1-2,6-7,13H,3-5,8-12H2,(H2,19,20,24)/t13-/m0/s1
InChIKeyXVLPROGJJFYLER-ZDUSSCGKSA-N
XLogP2.10
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea with MolForge

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Related Compounds

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 97278335
2-bromo-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 93083252
N-[2-(oxolan-2-ylmethoxy)phenyl]adamantane-1-carboxamide
CID 54787347
1-hexyl-3-[2-(oxan-2-ylmethoxy)phenyl]urea
CID 60577155
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849
1-(5-methylhexan-2-yl)-3-[2-(oxan-2-ylmethoxy)phenyl]urea
CID 60577047
1-[2-(oxan-2-ylmethoxy)phenyl]-3-(2-thiophen-2-ylethyl)urea
CID 60572958
N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787738
4-methyl-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386200
4-chloro-N-[2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17170162
2-amino-N-[2-(oxan-2-ylmethoxy)phenyl]acetamide
CID 119302622
1-[2-(oxan-2-ylmethoxy)phenyl]-3-(1-pyridin-4-ylethyl)urea
CID 60577378

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea (CID 125172398) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea is O=C(NCc1nnc2n1CCC2)Nc1ccccc1OC[C@@H]1CCCO1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The InChIKey is XVLPROGJJFYLER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-18(19-11-17-22-21-16-8-3-9-23(16)17)20-14-6-1-2-7-15(14)26-12-13-5-4-10-25-13/h1-2,6-7,13H,3-5,8-12H2,(H2,19,20,24)/t13-/m0/s1.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea has a molecular weight of 357.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea is sourced from PubChem (CID 125172398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).