5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide

C14H17FN4O2 — CID 114840576

IUPAC5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2n[nH]c(C(C)(C)C)n2)ccc1F
InChIInChI=1S/C14H17FN4O2/c1-14(2,3)13-17-11(18-19-13)12(20)16-8-5-6-9(15)10(7-8)21-4/h5-7H,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyHQKFBCQHWFBBBF-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.50
Rot. Bonds3

About 5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 114840576) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is 5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID114840576
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2n[nH]c(C(C)(C)C)n2)ccc1F
InChIInChI=1S/C14H17FN4O2/c1-14(2,3)13-17-11(18-19-13)12(20)16-8-5-6-9(15)10(7-8)21-4/h5-7H,1-4H3,(H,16,20)(H,17,18,19)
InChIKeyHQKFBCQHWFBBBF-UHFFFAOYSA-N
XLogP2.50
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-N-(4-chloro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide
CID 107622808
6-[(4-fluoro-3-methoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 114840542
2-amino-N-(4-fluoro-3-methoxyphenyl)-2-methylpropanamide
CID 114839711
5-amino-N-(4-fluoro-3-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 114840514
N-(4-fluoro-3-methoxyphenyl)-1,3-thiazole-2-carboxamide
CID 42645473
N-(4-bromo-3-methoxyphenyl)-5-ethyl-1H-1,2,4-triazole-3-carboxamide
CID 82858724
N-(4-fluoro-3-methoxyphenyl)-4-hydroxybenzamide
CID 114840048
2-amino-N-(4-fluoro-3-methoxyphenyl)pyridine-4-carboxamide
CID 114840722
N-(4-fluoro-3-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 99827913
4-[(5-ethyl-1H-1,2,4-triazole-3-carbonyl)amino]-2-methoxybenzoic acid
CID 107208712
N-(4-fluoro-3-methoxyphenyl)-2-hydroxybenzamide
CID 114840033
N-(4-fluoro-3-methoxyphenyl)-3-hydroxypyridine-4-carboxamide
CID 114840031

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide (CID 114840576) is 5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide is COc1cc(NC(=O)c2n[nH]c(C(C)(C)C)n2)ccc1F.
What is the InChIKey of 5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is HQKFBCQHWFBBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-14(2,3)13-17-11(18-19-13)12(20)16-8-5-6-9(15)10(7-8)21-4/h5-7H,1-4H3,(H,16,20)(H,17,18,19).
What are the key properties of 5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 292.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(4-fluoro-3-methoxyphenyl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 114840576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).