4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine

C11H18N4OS — CID 157017945

IUPAC4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine
SMILESC1CN(Cc2nnc3n2CCSCC3)CCO1
InChIInChI=1S/C11H18N4OS/c1-7-17-8-4-15-10(1)12-13-11(15)9-14-2-5-16-6-3-14/h1-9H2
InChIKeyWNWODUHMGNFAKW-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.40
Rot. Bonds2

About 4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine

4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine (PubChem CID 157017945) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine.

Molecular Properties

Compound Name4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine
PubChem CID157017945
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine
SMILESC1CN(Cc2nnc3n2CCSCC3)CCO1
InChIInChI=1S/C11H18N4OS/c1-7-17-8-4-15-10(1)12-13-11(15)9-14-2-5-16-6-3-14/h1-9H2
InChIKeyWNWODUHMGNFAKW-UHFFFAOYSA-N
XLogP0.40
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)morpholine
CID 163313897
1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride
CID 154919057
3-[[4-(pyridin-3-ylmethyl)piperidin-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
CID 154801740
N,N-dimethyl-1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl)methanamine
CID 157016475
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-amine
CID 107076242
3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
CID 139599545
4-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
CID 155857492
4-[2-(6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]morpholine
CID 117149185
3-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ol
CID 117149189
4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)morpholine-2-carboxylic acid
CID 107078251
4-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)ethyl]morpholine
CID 82388963
2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 107078231

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine?
The IUPAC name of 4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine (CID 157017945) is 4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine.
What is the SMILES notation for 4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine?
The canonical SMILES for 4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine is C1CN(Cc2nnc3n2CCSCC3)CCO1.
What is the InChIKey of 4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine?
The InChIKey is WNWODUHMGNFAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-7-17-8-4-15-10(1)12-13-11(15)9-14-2-5-16-6-3-14/h1-9H2.
What are the key properties of 4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine?
4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine has a molecular weight of 254.36 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine is sourced from PubChem (CID 157017945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).