1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea

C18H23N7O4 — CID 75453171

IUPAC1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
SMILESCOc1cc(NC(=O)NC(CC(C)C)c2nc(-c3ncn[nH]3)no2)cc(OC)c1
InChIInChI=1S/C18H23N7O4/c1-10(2)5-14(17-23-16(25-29-17)15-19-9-20-24-15)22-18(26)21-11-6-12(27-3)8-13(7-11)28-4/h6-10,14H,5H2,1-4H3,(H,19,20,24)(H2,21,22,26)
InChIKeyAREXFJOYIIWHKQ-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.78
Rot. Bonds8

About 1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea

1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea (PubChem CID 75453171) has the molecular formula C18H23N7O4 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
PubChem CID75453171
Molecular FormulaC18H23N7O4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
SMILESCOc1cc(NC(=O)NC(CC(C)C)c2nc(-c3ncn[nH]3)no2)cc(OC)c1
InChIInChI=1S/C18H23N7O4/c1-10(2)5-14(17-23-16(25-29-17)15-19-9-20-24-15)22-18(26)21-11-6-12(27-3)8-13(7-11)28-4/h6-10,14H,5H2,1-4H3,(H,19,20,24)(H2,21,22,26)
InChIKeyAREXFJOYIIWHKQ-UHFFFAOYSA-N
XLogP2.78
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-fluorophenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 75444060
1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea
CID 97334991
butyl 4-[[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]carbamoylamino]benzoate
CID 97349345
1-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-(pyridin-3-ylmethyl)urea
CID 97257475
(2S,4S)-2-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]piperidine-4-carboxamide
CID 120639973
1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide
CID 75388189
3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide
CID 97072599
6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 97080737
1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]urea
CID 154864202
cis-(1S,2R)-2-(5-methylthiophen-2-yl)-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]cyclopropane-1-carboxamide
CID 124840873
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63346716
6-methyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]quinazolin-4-amine
CID 97257172

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea (CID 75453171) is 1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea is COc1cc(NC(=O)NC(CC(C)C)c2nc(-c3ncn[nH]3)no2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea?
The InChIKey is AREXFJOYIIWHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O4/c1-10(2)5-14(17-23-16(25-29-17)15-19-9-20-24-15)22-18(26)21-11-6-12(27-3)8-13(7-11)28-4/h6-10,14H,5H2,1-4H3,(H,19,20,24)(H2,21,22,26).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea?
1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea has a molecular weight of 401.43 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea is sourced from PubChem (CID 75453171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).