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

C16H19N7O2 — CID 97334991

IUPAC1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea
SMILESCC(C)C[C@H](NC(=O)Nc1ccccc1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C16H19N7O2/c1-10(2)8-12(20-16(24)19-11-6-4-3-5-7-11)15-21-14(23-25-15)13-17-9-18-22-13/h3-7,9-10,12H,8H2,1-2H3,(H,17,18,22)(H2,19,20,24)/t12-/m0/s1
InChIKeyZJYRYKJENBERIL-LBPRGKRZSA-N
MW341.38 g/mol
LogP2.76
Rot. Bonds6

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

1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea (PubChem CID 97334991) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea
PubChem CID97334991
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea
SMILESCC(C)C[C@H](NC(=O)Nc1ccccc1)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C16H19N7O2/c1-10(2)8-12(20-16(24)19-11-6-4-3-5-7-11)15-21-14(23-25-15)13-17-9-18-22-13/h3-7,9-10,12H,8H2,1-2H3,(H,17,18,22)(H2,19,20,24)/t12-/m0/s1
InChIKeyZJYRYKJENBERIL-LBPRGKRZSA-N
XLogP2.76
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(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
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
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
2-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 97241337
(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
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
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
N-[(1S)-3-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butyl]acetamide
CID 71377168
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea?
The IUPAC name of 1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea (CID 97334991) is 1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea.
What is the SMILES notation for 1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea?
The canonical SMILES for 1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea is CC(C)C[C@H](NC(=O)Nc1ccccc1)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea?
The InChIKey is ZJYRYKJENBERIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-10(2)8-12(20-16(24)19-11-6-4-3-5-7-11)15-21-14(23-25-15)13-17-9-18-22-13/h3-7,9-10,12H,8H2,1-2H3,(H,17,18,22)(H2,19,20,24)/t12-/m0/s1.
What are the key properties of 1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea?
1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea has a molecular weight of 341.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea is sourced from PubChem (CID 97334991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).