1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea

C19H25N5O2 — CID 125165960

IUPAC1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea
SMILESCn1cnnc1-c1ccc(NC(=O)N[C@H]2COC3(CCCCC3)C2)cc1
InChIInChI=1S/C19H25N5O2/c1-24-13-20-23-17(24)14-5-7-15(8-6-14)21-18(25)22-16-11-19(26-12-16)9-3-2-4-10-19/h5-8,13,16H,2-4,9-12H2,1H3,(H2,21,22,25)/t16-/m1/s1
InChIKeyLBRLMJUFTDLBGY-MRXNPFEDSA-N
MW355.44 g/mol
LogP3.10
Rot. Bonds3

About 1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea

1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea (PubChem CID 125165960) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea.

Molecular Properties

Compound Name1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea
PubChem CID125165960
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea
SMILESCn1cnnc1-c1ccc(NC(=O)N[C@H]2COC3(CCCCC3)C2)cc1
InChIInChI=1S/C19H25N5O2/c1-24-13-20-23-17(24)14-5-7-15(8-6-14)21-18(25)22-16-11-19(26-12-16)9-3-2-4-10-19/h5-8,13,16H,2-4,9-12H2,1H3,(H2,21,22,25)/t16-/m1/s1
InChIKeyLBRLMJUFTDLBGY-MRXNPFEDSA-N
XLogP3.10
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea?
The IUPAC name of 1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea (CID 125165960) is 1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea.
What is the SMILES notation for 1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea?
The canonical SMILES for 1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea is Cn1cnnc1-c1ccc(NC(=O)N[C@H]2COC3(CCCCC3)C2)cc1.
What is the InChIKey of 1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea?
The InChIKey is LBRLMJUFTDLBGY-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-24-13-20-23-17(24)14-5-7-15(8-6-14)21-18(25)22-16-11-19(26-12-16)9-3-2-4-10-19/h5-8,13,16H,2-4,9-12H2,1H3,(H2,21,22,25)/t16-/m1/s1.
What are the key properties of 1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea?
1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea has a molecular weight of 355.44 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(3R)-1-oxaspiro[4.5]decan-3-yl]urea is sourced from PubChem (CID 125165960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).