propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate

C17H23N5O2 — CID 58945864

IUPACpropan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)C)CC2)nnn1-c1ccccc1
InChIInChI=1S/C17H23N5O2/c1-13(2)24-17(23)21-11-9-20(10-12-21)16-14(3)22(19-18-16)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3
InChIKeyIEJQOTLLCOHYFJ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.24
Rot. Bonds3

About propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate

propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate (PubChem CID 58945864) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate
PubChem CID58945864
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Namepropan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)C)CC2)nnn1-c1ccccc1
InChIInChI=1S/C17H23N5O2/c1-13(2)24-17(23)21-11-9-20(10-12-21)16-14(3)22(19-18-16)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3
InChIKeyIEJQOTLLCOHYFJ-UHFFFAOYSA-N
XLogP2.24
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90507505
5-methyl-1-phenyltriazol-4-ol
CID 15257136
propan-2-yl 4-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]piperidine-1-carboxylate
CID 137263059
1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 16811409
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]-2-ethylbutan-1-one
CID 90506613
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(5-methyl-1-phenyltriazol-4-yl)ethanone
CID 125135379
propan-2-yl 4-(1H-benzimidazol-2-ylamino)piperidine-1-carboxylate
CID 14751342
(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55884459
5-methyl-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 82200952
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]methanone
CID 124691205

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate (CID 58945864) is propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate is Cc1c(N2CCN(C(=O)OC(C)C)CC2)nnn1-c1ccccc1.
What is the InChIKey of propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate?
The InChIKey is IEJQOTLLCOHYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-13(2)24-17(23)21-11-9-20(10-12-21)16-14(3)22(19-18-16)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3.
What are the key properties of propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate?
propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(5-methyl-1-phenyltriazol-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58945864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).