N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide

C15H19N5O2 — CID 15452007

IUPACN'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide
SMILESCc1cccc(C(=O)N(NC(=O)c2cn[nH]n2)C(C)(C)C)c1
InChIInChI=1S/C15H19N5O2/c1-10-6-5-7-11(8-10)14(22)20(15(2,3)4)18-13(21)12-9-16-19-17-12/h5-9H,1-4H3,(H,18,21)(H,16,17,19)
InChIKeyXMMKPMQTYKFRMY-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.70
Rot. Bonds2

About N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide

N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide (PubChem CID 15452007) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide
PubChem CID15452007
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC NameN'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide
SMILESCc1cccc(C(=O)N(NC(=O)c2cn[nH]n2)C(C)(C)C)c1
InChIInChI=1S/C15H19N5O2/c1-10-6-5-7-11(8-10)14(22)20(15(2,3)4)18-13(21)12-9-16-19-17-12/h5-9H,1-4H3,(H,18,21)(H,16,17,19)
InChIKeyXMMKPMQTYKFRMY-UHFFFAOYSA-N
XLogP1.70
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-benzoyl-N-tert-butyl-1-methylpyrrole-2-carbohydrazide;N'-benzoyl-N-tert-butyl-2H-triazole-4-carbohydrazide;N'-tert-butyl-1-methyl-N'-(3-methylbenzoyl)pyrrole-2-carbohydrazide
CID 159846517
N'-tert-butyl-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537
N-tert-butyl-N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide
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N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401
N-tert-butyl-3-methyl-N'-pent-3-ynoylbenzohydrazide
CID 67921840
(1E)-N'-tert-butyl-N'-(3-methylbenzoyl)cyclooctene-1-carbohydrazide
CID 88511224
N-tert-butyl-3-methyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 70427497
N-tert-butyl-3-methyl-N'-(4-prop-2-enoxybenzoyl)benzohydrazide
CID 70427476
N-tert-butyl-N'-hept-3-ynoyl-3-methylbenzohydrazide
CID 67921953
3-bromo-N-tert-butyl-N'-(3-methylbenzoyl)thiophene-2-carbohydrazide
CID 67899302
N'-tert-butyl-2,4-dimethyl-N'-(3-methylbenzoyl)-2,3-dihydro-1-benzofuran-5-carbohydrazide
CID 42600481
N'-tert-butyl-3-methyl-N'-octanoylbenzohydrazide
CID 67921776

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide (CID 15452007) is N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide is Cc1cccc(C(=O)N(NC(=O)c2cn[nH]n2)C(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide?
The InChIKey is XMMKPMQTYKFRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-10-6-5-7-11(8-10)14(22)20(15(2,3)4)18-13(21)12-9-16-19-17-12/h5-9H,1-4H3,(H,18,21)(H,16,17,19).
What are the key properties of N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide?
N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide has a molecular weight of 301.35 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3-methylbenzoyl)-2H-triazole-4-carbohydrazide is sourced from PubChem (CID 15452007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).