(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone

C19H21N5OS — CID 77091292

IUPAC(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)cs1
InChIInChI=1S/C19H21N5OS/c1-2-6-17-20-15(13-26-17)19(25)23-10-9-16-21-22-18(24(16)12-11-23)14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3
InChIKeyMGTKWVVXPKOPMP-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.05
Rot. Bonds4

About (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone

(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone (PubChem CID 77091292) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
PubChem CID77091292
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)cs1
InChIInChI=1S/C19H21N5OS/c1-2-6-17-20-15(13-26-17)19(25)23-10-9-16-21-22-18(24(16)12-11-23)14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3
InChIKeyMGTKWVVXPKOPMP-UHFFFAOYSA-N
XLogP3.05
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone;dihydrochloride
CID 120647684
3-(4-methyl-1,3-thiazol-5-yl)-1-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)propan-1-one
CID 70708808
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 77085528
[(3R)-3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 95223362
(2-propyl-1,3-thiazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70735530
(3,5-dimethyl-1H-indol-2-yl)-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
CID 70743647
(4-methyl-2-phenylpiperazin-1-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72938463
4,6-dimethyl-3-(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-1H-pyridin-2-one
CID 70717090
(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-pyridin-2-ylmethanone
CID 134793170
(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 70756393
benzyl N-[1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]carbamate
CID 74240582
(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70744414

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone (CID 77091292) is (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone is CCCc1nc(C(=O)N2CCc3nnc(-c4ccccc4)n3CC2)cs1.
What is the InChIKey of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone?
The InChIKey is MGTKWVVXPKOPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-2-6-17-20-15(13-26-17)19(25)23-10-9-16-21-22-18(24(16)12-11-23)14-7-4-3-5-8-14/h3-5,7-8,13H,2,6,9-12H2,1H3.
What are the key properties of (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone?
(3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone has a molecular weight of 367.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-(2-propyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 77091292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).