(2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide

C17H24N4O2 — CID 72915347

IUPAC(2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide
SMILESCOc1ccc(C(C)C)cc1-c1cn([C@H](C(N)=O)C(C)C)nn1
InChIInChI=1S/C17H24N4O2/c1-10(2)12-6-7-15(23-5)13(8-12)14-9-21(20-19-14)16(11(3)4)17(18)22/h6-11,16H,1-5H3,(H2,18,22)/t16-/m0/s1
InChIKeyDIMPKHFXFLECEZ-INIZCTEOSA-N
MW316.41 g/mol
LogP2.76
Rot. Bonds6

About (2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide

(2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide (PubChem CID 72915347) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide
PubChem CID72915347
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name(2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide
SMILESCOc1ccc(C(C)C)cc1-c1cn([C@H](C(N)=O)C(C)C)nn1
InChIInChI=1S/C17H24N4O2/c1-10(2)12-6-7-15(23-5)13(8-12)14-9-21(20-19-14)16(11(3)4)17(18)22/h6-11,16H,1-5H3,(H2,18,22)/t16-/m0/s1
InChIKeyDIMPKHFXFLECEZ-INIZCTEOSA-N
XLogP2.76
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(5-chloro-2-methoxyphenyl)triazol-1-yl]-2-(4-fluorophenyl)acetamide
CID 167967578
3-(2-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole
CID 170591096
6-(2-methoxy-5-propan-2-ylphenyl)pyrimidine-4-carboxylic acid
CID 82306293
3-(2-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-5-carbaldehyde
CID 84761434
3-amino-5-(2-methoxy-5-propan-2-ylphenyl)-1H-pyrazole-4-carboxylic acid
CID 98019064
2-[3-(2-methoxy-5-propan-2-ylphenyl)-1H-pyrazol-5-yl]acetic acid
CID 82489022
2-[4-(2-methoxyphenyl)triazol-1-yl]-1-(4-methylphenyl)propan-1-ol
CID 167787496
5-(2-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole
CID 116869119
4-(2-methoxy-5-propan-2-ylphenyl)-1,3-oxazole-5-carboxylic acid
CID 82302135
6-(2-methoxy-5-propan-2-ylphenyl)-3-methyl-1,2,4-triazin-5-amine
CID 116823436
N-[3-[[4-(2-methoxy-5-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]phenyl]acetamide
CID 84565397
2-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]-3-methylbutanoic acid
CID 170334237

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide (CID 72915347) is (2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide is COc1ccc(C(C)C)cc1-c1cn([C@H](C(N)=O)C(C)C)nn1.
What is the InChIKey of (2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide?
The InChIKey is DIMPKHFXFLECEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-10(2)12-6-7-15(23-5)13(8-12)14-9-21(20-19-14)16(11(3)4)17(18)22/h6-11,16H,1-5H3,(H2,18,22)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide?
(2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide has a molecular weight of 316.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-methoxy-5-propan-2-ylphenyl)triazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 72915347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).