4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole

C17H18N4S — CID 2317564

IUPAC4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
SMILESc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C17H18N4S/c1-3-7-13(8-4-1)14-12-22-17(18-14)11-16-20-19-15-9-5-2-6-10-21(15)16/h1,3-4,7-8,12H,2,5-6,9-11H2
InChIKeyRFVMMSABOJTQPK-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.72
Rot. Bonds3

About 4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole

4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole (PubChem CID 2317564) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
PubChem CID2317564
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
SMILESc1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1
InChIInChI=1S/C17H18N4S/c1-3-7-13(8-4-1)14-12-22-17(18-14)11-16-20-19-15-9-5-2-6-10-21(15)16/h1,3-4,7-8,12H,2,5-6,9-11H2
InChIKeyRFVMMSABOJTQPK-UHFFFAOYSA-N
XLogP3.72
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-((1-benzyl-1H-tetrazol-5-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methyl)phenyl)-2-methylthiazole
CID 44159047
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(2-propynylsulfanyl)-4H-1,2,4-triazole
CID 4268460
4-methyl-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 1478785
4-({4-methyl-5-[(3-phenyl-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-thiazol-2-amine
CID 2147269
(E)-5-(4-allyl-5-(cinnamylthio)-4H-1,2,4-triazol-3-yl)-4-methylthiazol-2-amine
CID 5738848
2-phenyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 45859670
allyl 4-methyl-5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4H-1,2,4-triazol-3-yl sulfide
CID 3535025
3-Ethyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 121013902
4-(4-fluorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole
CID 2354445
(E)-3-(4-phenyl-2-piperidin-1-yl-1,3-thiazol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6311409
4-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-(2-fluorophenyl)-1,3-thiazole
CID 53564290
4-[(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methyl]-2-phenyl-1,3-thiazole
CID 53565460

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The IUPAC name of 4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole (CID 2317564) is 4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The canonical SMILES for 4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole is c1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1.
What is the InChIKey of 4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
The InChIKey is RFVMMSABOJTQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-3-7-13(8-4-1)14-12-22-17(18-14)11-16-20-19-15-9-5-2-6-10-21(15)16/h1,3-4,7-8,12H,2,5-6,9-11H2.
What are the key properties of 4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole?
4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole has a molecular weight of 310.43 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3-thiazole is sourced from PubChem (CID 2317564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).