2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole

C14H20N6S — CID 128563441

IUPAC2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole
SMILESCc1nnc(N2CCC=C(c3cn(C(C)C)nn3)CC2)s1
InChIInChI=1S/C14H20N6S/c1-10(2)20-9-13(16-18-20)12-5-4-7-19(8-6-12)14-17-15-11(3)21-14/h5,9-10H,4,6-8H2,1-3H3
InChIKeyQAHVGCBIWMBOQH-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.70
Rot. Bonds3

About 2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole

2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole (PubChem CID 128563441) has the molecular formula C14H20N6S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole
PubChem CID128563441
Molecular FormulaC14H20N6S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC Name2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole
SMILESCc1nnc(N2CCC=C(c3cn(C(C)C)nn3)CC2)s1
InChIInChI=1S/C14H20N6S/c1-10(2)20-9-13(16-18-20)12-5-4-7-19(8-6-12)14-17-15-11(3)21-14/h5,9-10H,4,6-8H2,1-3H3
InChIKeyQAHVGCBIWMBOQH-UHFFFAOYSA-N
XLogP2.70
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole (CID 128563441) is 2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole is Cc1nnc(N2CCC=C(c3cn(C(C)C)nn3)CC2)s1.
What is the InChIKey of 2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole?
The InChIKey is QAHVGCBIWMBOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6S/c1-10(2)20-9-13(16-18-20)12-5-4-7-19(8-6-12)14-17-15-11(3)21-14/h5,9-10H,4,6-8H2,1-3H3.
What are the key properties of 2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole?
2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole has a molecular weight of 304.42 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(1-propan-2-yltriazol-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 128563441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).