1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole

C13H14ClN5O2 — CID 97186325

IUPAC1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(N2CCC[C@@H]2Cn2cncn2)c(Cl)c1
InChIInChI=1S/C13H14ClN5O2/c14-12-6-10(19(20)21)3-4-13(12)18-5-1-2-11(18)7-17-9-15-8-16-17/h3-4,6,8-9,11H,1-2,5,7H2/t11-/m1/s1
InChIKeyZKVACMIANOOHNE-LLVKDONJSA-N
MW307.74 g/mol
LogP2.51
Rot. Bonds4

About 1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole

1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (PubChem CID 97186325) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
PubChem CID97186325
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(N2CCC[C@@H]2Cn2cncn2)c(Cl)c1
InChIInChI=1S/C13H14ClN5O2/c14-12-6-10(19(20)21)3-4-13(12)18-5-1-2-11(18)7-17-9-15-8-16-17/h3-4,6,8-9,11H,1-2,5,7H2/t11-/m1/s1
InChIKeyZKVACMIANOOHNE-LLVKDONJSA-N
XLogP2.51
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-[3-nitro-4-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 97186322
1-(2,6-dichloro-4-nitrophenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
CID 133454657
[1-(2-iodo-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 66094331
2-[(2S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 96540346
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
6-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95305714
1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 75397530
(2R)-1-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 66835625
1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
CID 174760958
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole (CID 97186325) is 1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is O=[N+]([O-])c1ccc(N2CCC[C@@H]2Cn2cncn2)c(Cl)c1.
What is the InChIKey of 1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
The InChIKey is ZKVACMIANOOHNE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c14-12-6-10(19(20)21)3-4-13(12)18-5-1-2-11(18)7-17-9-15-8-16-17/h3-4,6,8-9,11H,1-2,5,7H2/t11-/m1/s1.
What are the key properties of 1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole?
1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole has a molecular weight of 307.74 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 97186325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).