4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole

C14H21N5O — CID 97118702

IUPAC4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole
SMILESCc1cc(Cn2cc([C@H]3CCOC(C)(C)C3)nn2)n[nH]1
InChIInChI=1S/C14H21N5O/c1-10-6-12(16-15-10)8-19-9-13(17-18-19)11-4-5-20-14(2,3)7-11/h6,9,11H,4-5,7-8H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyMMXDYUBWTAXPMW-NSHDSACASA-N
MW275.36 g/mol
LogP2.03
Rot. Bonds3

About 4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole

4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole (PubChem CID 97118702) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole.

Molecular Properties

Compound Name4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole
PubChem CID97118702
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole
SMILESCc1cc(Cn2cc([C@H]3CCOC(C)(C)C3)nn2)n[nH]1
InChIInChI=1S/C14H21N5O/c1-10-6-12(16-15-10)8-19-9-13(17-18-19)11-4-5-20-14(2,3)7-11/h6,9,11H,4-5,7-8H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyMMXDYUBWTAXPMW-NSHDSACASA-N
XLogP2.03
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole?
The IUPAC name of 4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole (CID 97118702) is 4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole.
What is the SMILES notation for 4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole?
The canonical SMILES for 4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole is Cc1cc(Cn2cc([C@H]3CCOC(C)(C)C3)nn2)n[nH]1.
What is the InChIKey of 4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole?
The InChIKey is MMXDYUBWTAXPMW-NSHDSACASA-N. The full InChI is InChI=1S/C14H21N5O/c1-10-6-12(16-15-10)8-19-9-13(17-18-19)11-4-5-20-14(2,3)7-11/h6,9,11H,4-5,7-8H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of 4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole?
4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole has a molecular weight of 275.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2,2-dimethyloxan-4-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]triazole is sourced from PubChem (CID 97118702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).