2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide

C18H16ClN5O2 — CID 166581285

IUPAC2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide
SMILESO=C(C[C@@H]1CCOc2cc(Cl)ccc21)Nc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C18H16ClN5O2/c19-13-1-2-14-12(5-8-26-15(14)10-13)9-16(25)21-18-22-17(23-24-18)11-3-6-20-7-4-11/h1-4,6-7,10,12H,5,8-9H2,(H2,21,22,23,24,25)/t12-/m0/s1
InChIKeyAODPKJSBWFOKJC-LBPRGKRZSA-N
MW369.81 g/mol
LogP3.41
Rot. Bonds4

About 2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide

2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide (PubChem CID 166581285) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide
PubChem CID166581285
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide
SMILESO=C(C[C@@H]1CCOc2cc(Cl)ccc21)Nc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C18H16ClN5O2/c19-13-1-2-14-12(5-8-26-15(14)10-13)9-16(25)21-18-22-17(23-24-18)11-3-6-20-7-4-11/h1-4,6-7,10,12H,5,8-9H2,(H2,21,22,23,24,25)/t12-/m0/s1
InChIKeyAODPKJSBWFOKJC-LBPRGKRZSA-N
XLogP3.41
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of 2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide (CID 166581285) is 2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for 2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide is O=C(C[C@@H]1CCOc2cc(Cl)ccc21)Nc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of 2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide?
The InChIKey is AODPKJSBWFOKJC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c19-13-1-2-14-12(5-8-26-15(14)10-13)9-16(25)21-18-22-17(23-24-18)11-3-6-20-7-4-11/h1-4,6-7,10,12H,5,8-9H2,(H2,21,22,23,24,25)/t12-/m0/s1.
What are the key properties of 2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide?
2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide has a molecular weight of 369.81 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 166581285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).