(3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C14H14ClN5O3 — CID 75509471

IUPAC(3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(Cl)c1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C14H14ClN5O3/c15-11-7-10(1-2-12(11)20(22)23)14(21)19-5-3-9(4-6-19)13-16-8-17-18-13/h1-2,7-9H,3-6H2,(H,16,17,18)
InChIKeyZSALSWLZKHKDTC-UHFFFAOYSA-N
MW335.75 g/mol
LogP2.39
Rot. Bonds3

About (3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

(3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 75509471) has the molecular formula C14H14ClN5O3 and a molecular weight of 335.75 g/mol. Its IUPAC name is (3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID75509471
Molecular FormulaC14H14ClN5O3
Molecular Weight335.75 g/mol
Exact Mass335.08
IUPAC Name(3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(Cl)c1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C14H14ClN5O3/c15-11-7-10(1-2-12(11)20(22)23)14(21)19-5-3-9(4-6-19)13-16-8-17-18-13/h1-2,7-9H,3-6H2,(H,16,17,18)
InChIKeyZSALSWLZKHKDTC-UHFFFAOYSA-N
XLogP2.39
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 90653954
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 82780227
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 82780556
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
(4-chloro-3-nitrophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 107877647
(3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone
CID 75509483
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
(3-chloro-4-nitrophenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 82781380

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 75509471) is (3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])c(Cl)c1)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of (3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is ZSALSWLZKHKDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3/c15-11-7-10(1-2-12(11)20(22)23)14(21)19-5-3-9(4-6-19)13-16-8-17-18-13/h1-2,7-9H,3-6H2,(H,16,17,18).
What are the key properties of (3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 335.75 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 75509471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).