1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea

C12H17N7O2 — CID 97239707

IUPAC1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N[C@@H](c1nc(-c2ncn[nH]2)no1)C(C)C
InChIInChI=1S/C12H17N7O2/c1-4-5-13-12(20)16-8(7(2)3)11-17-10(19-21-11)9-14-6-15-18-9/h4,6-8H,1,5H2,2-3H3,(H2,13,16,20)(H,14,15,18)/t8-/m1/s1
InChIKeyWZOCDPNISABZTR-MRVPVSSYSA-N
MW291.31 g/mol
LogP1.04
Rot. Bonds6

About 1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea

1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea (PubChem CID 97239707) has the molecular formula C12H17N7O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea
PubChem CID97239707
Molecular FormulaC12H17N7O2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N[C@@H](c1nc(-c2ncn[nH]2)no1)C(C)C
InChIInChI=1S/C12H17N7O2/c1-4-5-13-12(20)16-8(7(2)3)11-17-10(19-21-11)9-14-6-15-18-9/h4,6-8H,1,5H2,2-3H3,(H2,13,16,20)(H,14,15,18)/t8-/m1/s1
InChIKeyWZOCDPNISABZTR-MRVPVSSYSA-N
XLogP1.04
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 166179775
N-[(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-propoxybenzamide
CID 125434391
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
(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 29274008
2,4,5-trimethyl-N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 155944253
1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea
CID 97334991
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
3-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63346716
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-1,2-oxazole-3-carboxamide
CID 118984717
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
tert-butyl 4-[[[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]amino]methyl]piperidine-1-carboxylate
CID 97326197
2-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222379

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea?
The IUPAC name of 1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea (CID 97239707) is 1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea is C=CCNC(=O)N[C@@H](c1nc(-c2ncn[nH]2)no1)C(C)C.
What is the InChIKey of 1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea?
The InChIKey is WZOCDPNISABZTR-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H17N7O2/c1-4-5-13-12(20)16-8(7(2)3)11-17-10(19-21-11)9-14-6-15-18-9/h4,6-8H,1,5H2,2-3H3,(H2,13,16,20)(H,14,15,18)/t8-/m1/s1.
What are the key properties of 1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea?
1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea has a molecular weight of 291.31 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-3-prop-2-enylurea is sourced from PubChem (CID 97239707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).