N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide

C20H19N5O2 — CID 2957275

IUPACN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1
InChIInChI=1S/C20H19N5O2/c1-3-12(2)14-6-9-17-16(10-14)24-20(27-17)13-4-7-15(8-5-13)23-19(26)18-21-11-22-25-18/h4-12H,3H2,1-2H3,(H,23,26)(H,21,22,25)
InChIKeyMZIHNHKTUXWZIF-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.38
Rot. Bonds5

About N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide

N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 2957275) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID2957275
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC NameN-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1
InChIInChI=1S/C20H19N5O2/c1-3-12(2)14-6-9-17-16(10-14)24-20(27-17)13-4-7-15(8-5-13)23-19(26)18-21-11-22-25-18/h4-12H,3H2,1-2H3,(H,23,26)(H,21,22,25)
InChIKeyMZIHNHKTUXWZIF-UHFFFAOYSA-N
XLogP4.38
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-Methyl-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 117606729
N-[4-(5-isopropyl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide
CID 709605
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
CID 834177
N-[2-(1-naphthalenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
CID 2211247
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 2954481
2-Benzyl-N-methyl-N-[(4-methyl-1H-imidazol-2-YL)methyl]-1,3-benzoxazole-5-carboxamide
CID 24791476
1-[2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-6-yl]propan-1-one
CID 62705667
(NZ)-N-[1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]propylidene]hydroxylamine
CID 62705838
1-[2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzoxazol-5-yl]-2-methylpropan-1-one
CID 62706013
N-[[4-ethyl-5-[(5-ethyl-1,3-benzoxazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]aniline
CID 70684238
5-[4-Amino-1-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 127045862
3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 155541005

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide (CID 2957275) is N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide is CCC(C)c1ccc2oc(-c3ccc(NC(=O)c4ncn[nH]4)cc3)nc2c1.
What is the InChIKey of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is MZIHNHKTUXWZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-3-12(2)14-6-9-17-16(10-14)24-20(27-17)13-4-7-15(8-5-13)23-19(26)18-21-11-22-25-18/h4-12H,3H2,1-2H3,(H,23,26)(H,21,22,25).
What are the key properties of N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide?
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 361.41 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 2957275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).