N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

C17H21N5O2S — CID 74236469

IUPACN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)C1Cc2ccccc2C(=O)N1
InChIInChI=1S/C17H21N5O2S/c1-3-22-11(2)20-21-17(22)25-9-8-18-16(24)14-10-12-6-4-5-7-13(12)15(23)19-14/h4-7,14H,3,8-10H2,1-2H3,(H,18,24)(H,19,23)
InChIKeyGRMIVXFQVSFMMM-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.17
Rot. Bonds6

About N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide

N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 74236469) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
PubChem CID74236469
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
SMILESCCn1c(C)nnc1SCCNC(=O)C1Cc2ccccc2C(=O)N1
InChIInChI=1S/C17H21N5O2S/c1-3-22-11(2)20-21-17(22)25-9-8-18-16(24)14-10-12-6-4-5-7-13(12)15(23)19-14/h4-7,14H,3,8-10H2,1-2H3,(H,18,24)(H,19,23)
InChIKeyGRMIVXFQVSFMMM-UHFFFAOYSA-N
XLogP1.17
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 97284678
(3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97187292
N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]oxane-2-carboxamide
CID 74250675
N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]morpholine-2-carboxamide;hydrochloride
CID 154894688
(3R)-N-[2-(3-methoxyphenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 102260246
(3S)-N-(oxan-4-ylmethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 125167141
1-benzyl-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
CID 74242868
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
CID 77081042
(1R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-ol
CID 94830594
N-(2-chlorophenyl)-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 110690446
[(3R)-3-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-1-yl]-phenylmethanone
CID 124855347
(2S)-N-pentyl-2,3-dihydro-1H-indole-2-carboxamide
CID 61148939

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 74236469) is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is CCn1c(C)nnc1SCCNC(=O)C1Cc2ccccc2C(=O)N1.
What is the InChIKey of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
The InChIKey is GRMIVXFQVSFMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-3-22-11(2)20-21-17(22)25-9-8-18-16(24)14-10-12-6-4-5-7-13(12)15(23)19-14/h4-7,14H,3,8-10H2,1-2H3,(H,18,24)(H,19,23).
What are the key properties of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide?
N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 359.46 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 74236469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).