5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide

C21H21N5O2 — CID 55910593

IUPAC5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)Nc3ccc4oc(C(C)C)nc4c3)c2C)cc1
InChIInChI=1S/C21H21N5O2/c1-12(2)21-23-17-11-15(7-10-18(17)28-21)22-20(27)19-14(4)26(25-24-19)16-8-5-13(3)6-9-16/h5-12H,1-4H3,(H,22,27)
InChIKeyPEXKUEHTDNNUPB-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.40
Rot. Bonds4

About 5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide

5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide (PubChem CID 55910593) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide
PubChem CID55910593
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide
SMILESCc1ccc(-n2nnc(C(=O)Nc3ccc4oc(C(C)C)nc4c3)c2C)cc1
InChIInChI=1S/C21H21N5O2/c1-12(2)21-23-17-11-15(7-10-18(17)28-21)22-20(27)19-14(4)26(25-24-19)16-8-5-13(3)6-9-16/h5-12H,1-4H3,(H,22,27)
InChIKeyPEXKUEHTDNNUPB-UHFFFAOYSA-N
XLogP4.40
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-propan-2-yl-1,3-benzoxazol-5-yl)-4-(tetrazol-1-yl)benzamide
CID 47026774
N-[3-[(1S)-1-hydroxyethyl]phenyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 27245369
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
N-[2,6-di(propan-2-yl)phenyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 60527228
2-(propan-2-ylamino)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)acetamide
CID 60843076
3,5-dimethoxy-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 46424516
N-(2,4-dimethylphenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150262
5-bromo-3-methyl-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)furan-2-carboxamide
CID 60509237
N-(4-fluorophenyl)-5-methyl-1-(4-propan-2-ylphenyl)triazole-4-carboxamide
CID 9151696
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
3-acetamido-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 46401870
5-methyl-1-phenyl-N-(3-propan-2-ylphenyl)triazole-4-carboxamide
CID 24825148

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide (CID 55910593) is 5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide is Cc1ccc(-n2nnc(C(=O)Nc3ccc4oc(C(C)C)nc4c3)c2C)cc1.
What is the InChIKey of 5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide?
The InChIKey is PEXKUEHTDNNUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-12(2)21-23-17-11-15(7-10-18(17)28-21)22-20(27)19-14(4)26(25-24-19)16-8-5-13(3)6-9-16/h5-12H,1-4H3,(H,22,27).
What are the key properties of 5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide?
5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-methylphenyl)-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)triazole-4-carboxamide is sourced from PubChem (CID 55910593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).