(2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone

C16H21N5OS — CID 126463021

IUPAC(2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
SMILESCSc1ncccc1C(=O)N1CCc2nnc(C(C)C)n2CC1
InChIInChI=1S/C16H21N5OS/c1-11(2)14-19-18-13-6-8-20(9-10-21(13)14)16(22)12-5-4-7-17-15(12)23-3/h4-5,7,11H,6,8-10H2,1-3H3
InChIKeyPPOAJERJKOTKSU-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.22
Rot. Bonds3

About (2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone

(2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone (PubChem CID 126463021) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is (2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone.

Molecular Properties

Compound Name(2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
PubChem CID126463021
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name(2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
SMILESCSc1ncccc1C(=O)N1CCc2nnc(C(C)C)n2CC1
InChIInChI=1S/C16H21N5OS/c1-11(2)14-19-18-13-6-8-20(9-10-21(13)14)16(22)12-5-4-7-17-15(12)23-3/h4-5,7,11H,6,8-10H2,1-3H3
InChIKeyPPOAJERJKOTKSU-UHFFFAOYSA-N
XLogP2.22
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

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CID 131703062
2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 79614868
[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 90650827
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 39902934
(5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156609290
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
isoquinolin-1-yl-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 53193628
N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45241236
(3R)-N-[(1R)-1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 26341316
[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
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N-ethyl-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]acetamide
CID 46448693

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The IUPAC name of (2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone (CID 126463021) is (2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone.
What is the SMILES notation for (2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The canonical SMILES for (2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone is CSc1ncccc1C(=O)N1CCc2nnc(C(C)C)n2CC1.
What is the InChIKey of (2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
The InChIKey is PPOAJERJKOTKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-11(2)14-19-18-13-6-8-20(9-10-21(13)14)16(22)12-5-4-7-17-15(12)23-3/h4-5,7,11H,6,8-10H2,1-3H3.
What are the key properties of (2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone?
(2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone has a molecular weight of 331.45 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanyl-3-pyridinyl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone is sourced from PubChem (CID 126463021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).