(1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one

C19H16ClN5O — CID 171795613

IUPAC(1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one
SMILESO=C1[C@H](Cc2ccc(Cl)cc2)[C@@H]2C[C@@H]2N1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C19H16ClN5O/c20-13-3-1-11(2-4-13)9-15-14-10-16(14)25(18(15)26)19-22-17(23-24-19)12-5-7-21-8-6-12/h1-8,14-16H,9-10H2,(H,22,23,24)/t14-,15+,16-/m0/s1
InChIKeyFJSMBODHEKGMRO-XHSDSOJGSA-N
MW365.82 g/mol
LogP3.11
Rot. Bonds4

About (1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one

(1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one (PubChem CID 171795613) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is (1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one
PubChem CID171795613
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name(1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one
SMILESO=C1[C@H](Cc2ccc(Cl)cc2)[C@@H]2C[C@@H]2N1c1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C19H16ClN5O/c20-13-3-1-11(2-4-13)9-15-14-10-16(14)25(18(15)26)19-22-17(23-24-19)12-5-7-21-8-6-12/h1-8,14-16H,9-10H2,(H,22,23,24)/t14-,15+,16-/m0/s1
InChIKeyFJSMBODHEKGMRO-XHSDSOJGSA-N
XLogP3.11
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one (CID 171795613) is (1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one is O=C1[C@H](Cc2ccc(Cl)cc2)[C@@H]2C[C@@H]2N1c1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of (1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one?
The InChIKey is FJSMBODHEKGMRO-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H16ClN5O/c20-13-3-1-11(2-4-13)9-15-14-10-16(14)25(18(15)26)19-22-17(23-24-19)12-5-7-21-8-6-12/h1-8,14-16H,9-10H2,(H,22,23,24)/t14-,15+,16-/m0/s1.
What are the key properties of (1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one?
(1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one has a molecular weight of 365.82 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-4-[(4-chlorophenyl)methyl]-2-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2-azabicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 171795613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).