N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide

C17H22N4OS — CID 70276223

IUPACN,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cnc(SC2CCCc3ccccc32)n1
InChIInChI=1S/C17H22N4OS/c1-3-20(4-2)17(22)21-12-18-16(19-21)23-15-11-7-9-13-8-5-6-10-14(13)15/h5-6,8,10,12,15H,3-4,7,9,11H2,1-2H3
InChIKeyPLROSLOEPMVTTL-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.76
Rot. Bonds4

About N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide

N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide (PubChem CID 70276223) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide
PubChem CID70276223
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC NameN,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide
SMILESCCN(CC)C(=O)n1cnc(SC2CCCc3ccccc32)n1
InChIInChI=1S/C17H22N4OS/c1-3-20(4-2)17(22)21-12-18-16(19-21)23-15-11-7-9-13-8-5-6-10-14(13)15/h5-6,8,10,12,15H,3-4,7,9,11H2,1-2H3
InChIKeyPLROSLOEPMVTTL-UHFFFAOYSA-N
XLogP3.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-pyrimidin-2-yl-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]propanamide
CID 95316704
2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 95329588
2-ethyl-N-(2-hydroxyethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 51594713
N-cyclopropyl-N-ethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)acetamide
CID 61487918
N-(1-aminopropan-2-yl)-N-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide;hydrochloride
CID 119584567
(4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 114640103
N-(pyridin-2-ylmethyl)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]acetamide
CID 95327311
5-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)pyrazine-2-carbonitrile
CID 133491170
(4-ethoxyphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 63410560
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanyl]acetamide
CID 96523121
1-methylsulfanyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-2-one
CID 63772473
(2S)-2-(1-ethyltetrazol-5-yl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 27143712

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide?
The IUPAC name of N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide (CID 70276223) is N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide is CCN(CC)C(=O)n1cnc(SC2CCCc3ccccc32)n1.
What is the InChIKey of N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide?
The InChIKey is PLROSLOEPMVTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-20(4-2)17(22)21-12-18-16(19-21)23-15-11-7-9-13-8-5-6-10-14(13)15/h5-6,8,10,12,15H,3-4,7,9,11H2,1-2H3.
What are the key properties of N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide?
N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfanyl)-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 70276223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).