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

C15H20N4O — CID 126434921

IUPAC3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
SMILESCC[C@H](C)c1ccc(-c2n[nH]c(C(=O)N(C)C)n2)cc1
InChIInChI=1S/C15H20N4O/c1-5-10(2)11-6-8-12(9-7-11)13-16-14(18-17-13)15(20)19(3)4/h6-10H,5H2,1-4H3,(H,16,17,18)/t10-/m0/s1
InChIKeyWHNWZRWQAHLGEE-JTQLQIEISA-N
MW272.35 g/mol
LogP2.69
Rot. Bonds4

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

3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 126434921) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID126434921
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide
SMILESCC[C@H](C)c1ccc(-c2n[nH]c(C(=O)N(C)C)n2)cc1
InChIInChI=1S/C15H20N4O/c1-5-10(2)11-6-8-12(9-7-11)13-16-14(18-17-13)15(20)19(3)4/h6-10H,5H2,1-4H3,(H,16,17,18)/t10-/m0/s1
InChIKeyWHNWZRWQAHLGEE-JTQLQIEISA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-tris(4-butan-2-ylphenyl)-1,3,5-triazine
CID 58250690
2,4,6-tris[4-(4-butan-2-ylphenyl)phenyl]-1,3,5-triazine
CID 58250718
N-[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 898173
3-(4-methylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 91611276
N-(3-amino-2-methylpropyl)-4-butan-2-yl-N-methylbenzamide
CID 115272388
N,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide
CID 4582028
2-(4-butan-2-ylphenyl)imidazo[1,2-a]pyridine-7-carboxylic acid
CID 82357029
3-amino-N-ethyl-N-[1-(4-fluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794704
ethyl 3-[4-(methylamino)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 104699013
1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanone
CID 82376279
2-(4-butan-2-ylphenyl)imidazo[1,2-a]pyridine-6-carboxylic acid
CID 82356930
N,N-bis(4-bromophenyl)-4-butan-2-ylaniline;bis(4-bromophenyl)methanone;4,6-bis(4-bromophenyl)-2-phenylpyrimidine;3,8-dibromo-5,6-dimethyl-1,10-phenanthroline
CID 158733263

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide (CID 126434921) is 3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide is CC[C@H](C)c1ccc(-c2n[nH]c(C(=O)N(C)C)n2)cc1.
What is the InChIKey of 3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is WHNWZRWQAHLGEE-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20N4O/c1-5-10(2)11-6-8-12(9-7-11)13-16-14(18-17-13)15(20)19(3)4/h6-10H,5H2,1-4H3,(H,16,17,18)/t10-/m0/s1.
What are the key properties of 3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide?
3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-butan-2-yl]phenyl]-N,N-dimethyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 126434921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).