N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide

C14H18N4O — CID 42880889

IUPACN-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1-n1cnc(C(=O)NC(C)(C)C)n1
InChIInChI=1S/C14H18N4O/c1-10-7-5-6-8-11(10)18-9-15-12(17-18)13(19)16-14(2,3)4/h5-9H,1-4H3,(H,16,19)
InChIKeyDEHDEMPTQFVDIS-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.10
Rot. Bonds2

About N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide

N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 42880889) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID42880889
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC NameN-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccccc1-n1cnc(C(=O)NC(C)(C)C)n1
InChIInChI=1S/C14H18N4O/c1-10-7-5-6-8-11(10)18-9-15-12(17-18)13(19)16-14(2,3)4/h5-9H,1-4H3,(H,16,19)
InChIKeyDEHDEMPTQFVDIS-UHFFFAOYSA-N
XLogP2.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide (CID 42880889) is N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide is Cc1ccccc1-n1cnc(C(=O)NC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is DEHDEMPTQFVDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10-7-5-6-8-11(10)18-9-15-12(17-18)13(19)16-14(2,3)4/h5-9H,1-4H3,(H,16,19).
What are the key properties of N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide?
N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 258.32 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-methylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42880889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).