(5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

C19H26N4O3 — CID 98800788

IUPAC(5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESC[C@@H]1N=C(C(=O)N[C@H]2CCCCC[C@H]2CO)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H26N4O3/c1-13-19(26)23(15-9-5-3-6-10-15)22-17(20-13)18(25)21-16-11-7-2-4-8-14(16)12-24/h3,5-6,9-10,13-14,16,24H,2,4,7-8,11-12H2,1H3,(H,20,22)(H,21,25)/t13-,14-,16-/m0/s1
InChIKeyAYEUOORFKUQZBW-DZKIICNBSA-N
MW358.44 g/mol
LogP1.38
Rot. Bonds4

About (5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

(5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 98800788) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID98800788
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESC[C@@H]1N=C(C(=O)N[C@H]2CCCCC[C@H]2CO)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H26N4O3/c1-13-19(26)23(15-9-5-3-6-10-15)22-17(20-13)18(25)21-16-11-7-2-4-8-14(16)12-24/h3,5-6,9-10,13-14,16,24H,2,4,7-8,11-12H2,1H3,(H,20,22)(H,21,25)/t13-,14-,16-/m0/s1
InChIKeyAYEUOORFKUQZBW-DZKIICNBSA-N
XLogP1.38
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of (5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 98800788) is (5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for (5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for (5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is C[C@@H]1N=C(C(=O)N[C@H]2CCCCC[C@H]2CO)NN(c2ccccc2)C1=O.
What is the InChIKey of (5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is AYEUOORFKUQZBW-DZKIICNBSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-13-19(26)23(15-9-5-3-6-10-15)22-17(20-13)18(25)21-16-11-7-2-4-8-14(16)12-24/h3,5-6,9-10,13-14,16,24H,2,4,7-8,11-12H2,1H3,(H,20,22)(H,21,25)/t13-,14-,16-/m0/s1.
What are the key properties of (5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
(5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(1S,2R)-2-(hydroxymethyl)cycloheptyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 98800788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).