1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea

C17H21N5O3 — CID 124884294

IUPAC1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ccnn2)cc1)N[C@H]1CCO[C@]2(CCOC2)C1
InChIInChI=1S/C17H21N5O3/c23-16(20-14-5-9-25-17(11-14)6-10-24-12-17)19-13-1-3-15(4-2-13)22-8-7-18-21-22/h1-4,7-8,14H,5-6,9-12H2,(H2,19,20,23)/t14-,17+/m0/s1
InChIKeyRBNWSWDRELJIQK-WMLDXEAASA-N
MW343.39 g/mol
LogP1.73
Rot. Bonds3

About 1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea

1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea (PubChem CID 124884294) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea
PubChem CID124884294
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea
SMILESO=C(Nc1ccc(-n2ccnn2)cc1)N[C@H]1CCO[C@]2(CCOC2)C1
InChIInChI=1S/C17H21N5O3/c23-16(20-14-5-9-25-17(11-14)6-10-24-12-17)19-13-1-3-15(4-2-13)22-8-7-18-21-22/h1-4,7-8,14H,5-6,9-12H2,(H2,19,20,23)/t14-,17+/m0/s1
InChIKeyRBNWSWDRELJIQK-WMLDXEAASA-N
XLogP1.73
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea?
The IUPAC name of 1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea (CID 124884294) is 1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea is O=C(Nc1ccc(-n2ccnn2)cc1)N[C@H]1CCO[C@]2(CCOC2)C1.
What is the InChIKey of 1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea?
The InChIKey is RBNWSWDRELJIQK-WMLDXEAASA-N. The full InChI is InChI=1S/C17H21N5O3/c23-16(20-14-5-9-25-17(11-14)6-10-24-12-17)19-13-1-3-15(4-2-13)22-8-7-18-21-22/h1-4,7-8,14H,5-6,9-12H2,(H2,19,20,23)/t14-,17+/m0/s1.
What are the key properties of 1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea?
1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea has a molecular weight of 343.39 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-3-[4-(triazol-1-yl)phenyl]urea is sourced from PubChem (CID 124884294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).