4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine

C13H19N5S — CID 80655974

IUPAC4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine
SMILESNc1nc(CCCc2nnc3n2CCCCC3)cs1
InChIInChI=1S/C13H19N5S/c14-13-15-10(9-19-13)5-4-7-12-17-16-11-6-2-1-3-8-18(11)12/h9H,1-8H2,(H2,14,15)
InChIKeyWNZMJNZDOSCSJX-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.22
Rot. Bonds4

About 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine

4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine (PubChem CID 80655974) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine
PubChem CID80655974
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine
SMILESNc1nc(CCCc2nnc3n2CCCCC3)cs1
InChIInChI=1S/C13H19N5S/c14-13-15-10(9-19-13)5-4-7-12-17-16-11-6-2-1-3-8-18(11)12/h9H,1-8H2,(H2,14,15)
InChIKeyWNZMJNZDOSCSJX-UHFFFAOYSA-N
XLogP2.22
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine with MolForge

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Related Compounds

3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propan-1-amine
CID 47003546
4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)butan-1-amine
CID 81056866
3-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149171
3-(chloromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 66489687
5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pentanoic acid
CID 81057903
4-(piperidin-1-ylmethyl)-1,3-thiazol-2-amine;dihydrochloride
CID 70789243
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111932252
4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]butan-1-amine
CID 107078809
1-cyclopropyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110935164
N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111093789
1-cyclohexyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111093707
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine
CID 43356761

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine (CID 80655974) is 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine is Nc1nc(CCCc2nnc3n2CCCCC3)cs1.
What is the InChIKey of 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine?
The InChIKey is WNZMJNZDOSCSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c14-13-15-10(9-19-13)5-4-7-12-17-16-11-6-2-1-3-8-18(11)12/h9H,1-8H2,(H2,14,15).
What are the key properties of 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine?
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine has a molecular weight of 277.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 80655974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).