1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole

C14H16N4O4 — CID 134146012

IUPAC1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole
SMILESCC1(C)OC[C@H](Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)O1
InChIInChI=1S/C14H16N4O4/c1-14(2)21-9-12(22-14)7-17-8-13(15-16-17)10-3-5-11(6-4-10)18(19)20/h3-6,8,12H,7,9H2,1-2H3/t12-/m0/s1
InChIKeyVKBKLQPBZALRBZ-LBPRGKRZSA-N
MW304.31 g/mol
LogP2.00
Rot. Bonds4

About 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole

1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole (PubChem CID 134146012) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole
PubChem CID134146012
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole
SMILESCC1(C)OC[C@H](Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)O1
InChIInChI=1S/C14H16N4O4/c1-14(2)21-9-12(22-14)7-17-8-13(15-16-17)10-3-5-11(6-4-10)18(19)20/h3-6,8,12H,7,9H2,1-2H3/t12-/m0/s1
InChIKeyVKBKLQPBZALRBZ-LBPRGKRZSA-N
XLogP2.00
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole?
The IUPAC name of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole (CID 134146012) is 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole.
What is the SMILES notation for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole?
The canonical SMILES for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole is CC1(C)OC[C@H](Cn2cc(-c3ccc([N+](=O)[O-])cc3)nn2)O1.
What is the InChIKey of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole?
The InChIKey is VKBKLQPBZALRBZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-14(2)21-9-12(22-14)7-17-8-13(15-16-17)10-3-5-11(6-4-10)18(19)20/h3-6,8,12H,7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole?
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole has a molecular weight of 304.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-(4-nitrophenyl)triazole is sourced from PubChem (CID 134146012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).