1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea

C18H23N5O3 — CID 75529455

IUPAC1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23N5O3/c24-16-12(9-23-10-15(21-22-23)11-6-7-11)8-14(17(16)25)20-18(26)19-13-4-2-1-3-5-13/h1-5,10-12,14,16-17,24-25H,6-9H2,(H2,19,20,26)/t12-,14-,16-,17+/m1/s1
InChIKeyGGCYPPRZAWBHLJ-WNOSKKOXSA-N
MW357.41 g/mol
LogP1.09
Rot. Bonds5

About 1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea

1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea (PubChem CID 75529455) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea
PubChem CID75529455
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H23N5O3/c24-16-12(9-23-10-15(21-22-23)11-6-7-11)8-14(17(16)25)20-18(26)19-13-4-2-1-3-5-13/h1-5,10-12,14,16-17,24-25H,6-9H2,(H2,19,20,26)/t12-,14-,16-,17+/m1/s1
InChIKeyGGCYPPRZAWBHLJ-WNOSKKOXSA-N
XLogP1.09
TPSA112.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea?
The IUPAC name of 1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea (CID 75529455) is 1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea.
What is the SMILES notation for 1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea?
The canonical SMILES for 1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea is O=C(Nc1ccccc1)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea?
The InChIKey is GGCYPPRZAWBHLJ-WNOSKKOXSA-N. The full InChI is InChI=1S/C18H23N5O3/c24-16-12(9-23-10-15(21-22-23)11-6-7-11)8-14(17(16)25)20-18(26)19-13-4-2-1-3-5-13/h1-5,10-12,14,16-17,24-25H,6-9H2,(H2,19,20,26)/t12-,14-,16-,17+/m1/s1.
What are the key properties of 1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea?
1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea has a molecular weight of 357.41 g/mol, XLogP of 1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4R)-4-[(4-cyclopropyltriazol-1-yl)methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea is sourced from PubChem (CID 75529455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).