N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C12H10Cl2N4O2 — CID 136707458

IUPACN-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2c1ccc(Cl)c2Cl)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H10Cl2N4O2/c13-7-3-1-5-6(9(7)14)2-4-8(5)15-11(19)10-16-12(20)18-17-10/h1,3,8H,2,4H2,(H,15,19)(H2,16,17,18,20)/t8-/m0/s1
InChIKeyUFEPIESBSSXLPF-QMMMGPOBSA-N
MW313.14 g/mol
LogP1.82
Rot. Bonds2

About N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 136707458) has the molecular formula C12H10Cl2N4O2 and a molecular weight of 313.14 g/mol. Its IUPAC name is N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID136707458
Molecular FormulaC12H10Cl2N4O2
Molecular Weight313.14 g/mol
Exact Mass312.02
IUPAC NameN-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2c1ccc(Cl)c2Cl)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C12H10Cl2N4O2/c13-7-3-1-5-6(9(7)14)2-4-8(5)15-11(19)10-16-12(20)18-17-10/h1,3,8H,2,4H2,(H,15,19)(H2,16,17,18,20)/t8-/m0/s1
InChIKeyUFEPIESBSSXLPF-QMMMGPOBSA-N
XLogP1.82
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 136707458) is N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CCc2c1ccc(Cl)c2Cl)c1n[nH]c(=O)[nH]1.
What is the InChIKey of N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is UFEPIESBSSXLPF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H10Cl2N4O2/c13-7-3-1-5-6(9(7)14)2-4-8(5)15-11(19)10-16-12(20)18-17-10/h1,3,8H,2,4H2,(H,15,19)(H2,16,17,18,20)/t8-/m0/s1.
What are the key properties of N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 313.14 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4,5-dichloro-2,3-dihydro-1H-inden-1-yl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136707458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).