1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea

C13H17N5O — CID 78896659

IUPAC1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C13H17N5O/c1-13(2,3)17-12(19)16-10-4-6-11(7-5-10)18-14-8-9-15-18/h4-9H,1-3H3,(H2,16,17,19)
InChIKeyLEPHCEOMFNOPJN-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.19
Rot. Bonds2

About 1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea

1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea (PubChem CID 78896659) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea
PubChem CID78896659
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C13H17N5O/c1-13(2,3)17-12(19)16-10-4-6-11(7-5-10)18-14-8-9-15-18/h4-9H,1-3H3,(H2,16,17,19)
InChIKeyLEPHCEOMFNOPJN-UHFFFAOYSA-N
XLogP2.19
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
2-amino-2-cyclopropyl-N-[4-(triazol-2-yl)phenyl]propanamide
CID 60867892
(2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide
CID 61154782
3-(ethylamino)-N-[4-(triazol-2-yl)phenyl]propanamide
CID 62832692
1-tert-butyl-3-(4-methoxyphenyl)urea
CID 6457975
(2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide
CID 79025065
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-[4-(triazol-2-yl)phenyl]urea
CID 71867165
1-tert-butyl-3-(4-propylphenyl)urea
CID 113218267
(2R)-2-amino-N-[4-(triazol-2-yl)phenyl]pentanamide
CID 103795568
2-(azetidin-3-ylidene)-N-[4-(triazol-2-yl)phenyl]propanamide
CID 116675099
1-tert-butyl-3-[4-[1-(propylamino)ethyl]phenyl]urea
CID 43508324
1-tert-butyl-3-(3,4-difluorophenyl)urea
CID 78786872

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea (CID 78896659) is 1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea is CC(C)(C)NC(=O)Nc1ccc(-n2nccn2)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea?
The InChIKey is LEPHCEOMFNOPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-13(2,3)17-12(19)16-10-4-6-11(7-5-10)18-14-8-9-15-18/h4-9H,1-3H3,(H2,16,17,19).
What are the key properties of 1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea?
1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea has a molecular weight of 259.31 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(triazol-2-yl)phenyl]urea is sourced from PubChem (CID 78896659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).