1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea

C13H21N7O2 — CID 164629928

IUPAC1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
SMILESCc1noc([C@H](C)NC(=O)NCc2ncnn2C(C)(C)C)n1
InChIInChI=1S/C13H21N7O2/c1-8(11-18-9(2)19-22-11)17-12(21)14-6-10-15-7-16-20(10)13(3,4)5/h7-8H,6H2,1-5H3,(H2,14,17,21)/t8-/m0/s1
InChIKeyHUGNEJPPTHTBDP-QMMMGPOBSA-N
MW307.36 g/mol
LogP1.28
Rot. Bonds4

About 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea

1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea (PubChem CID 164629928) has the molecular formula C13H21N7O2 and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
PubChem CID164629928
Molecular FormulaC13H21N7O2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
SMILESCc1noc([C@H](C)NC(=O)NCc2ncnn2C(C)(C)C)n1
InChIInChI=1S/C13H21N7O2/c1-8(11-18-9(2)19-22-11)17-12(21)14-6-10-15-7-16-20(10)13(3,4)5/h7-8H,6H2,1-5H3,(H2,14,17,21)/t8-/m0/s1
InChIKeyHUGNEJPPTHTBDP-QMMMGPOBSA-N
XLogP1.28
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-amine
CID 53615079
N-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1H-tetrazol-1-yl)butanamide
CID 122556090
N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)propanamide
CID 122569923
N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
CID 124214405
N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
CID 124216655
(2S)-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 125439340
(5S)-5-[2-(1-tert-butyl-1H-1,2,4-triazol-5-yl)ethyl]imidazolidine-2,4-dione
CID 131920687
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 136521393
(2S)-2-(5-tert-butyltetrazol-1-yl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 164639969
2-(1H-1,2,4-triazol-1-yl)-N-{2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl}propanamide
CID 90653243
(2S)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide
CID 99993735
(2R)-2-(1,2,4-triazol-1-yl)-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide
CID 99993739

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The IUPAC name of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea (CID 164629928) is 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The canonical SMILES for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea is Cc1noc([C@H](C)NC(=O)NCc2ncnn2C(C)(C)C)n1.
What is the InChIKey of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The InChIKey is HUGNEJPPTHTBDP-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H21N7O2/c1-8(11-18-9(2)19-22-11)17-12(21)14-6-10-15-7-16-20(10)13(3,4)5/h7-8H,6H2,1-5H3,(H2,14,17,21)/t8-/m0/s1.
What are the key properties of 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea has a molecular weight of 307.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea is sourced from PubChem (CID 164629928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).