1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine

C15H23N5S — CID 43791294

IUPAC1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
SMILESCc1ncsc1C(C)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C15H23N5S/c1-10-14(21-9-16-10)11(2)17-12(3)15-19-18-13-7-5-4-6-8-20(13)15/h9,11-12,17H,4-8H2,1-3H3
InChIKeyBXNCVNWLHKLHPL-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.18
Rot. Bonds4

About 1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine

1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine (PubChem CID 43791294) has the molecular formula C15H23N5S and a molecular weight of 305.45 g/mol. Its IUPAC name is 1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
PubChem CID43791294
Molecular FormulaC15H23N5S
Molecular Weight305.45 g/mol
Exact Mass305.17
IUPAC Name1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine
SMILESCc1ncsc1C(C)NC(C)c1nnc2n1CCCCC2
InChIInChI=1S/C15H23N5S/c1-10-14(21-9-16-10)11(2)17-12(3)15-19-18-13-7-5-4-6-8-20(13)15/h9,11-12,17H,4-8H2,1-3H3
InChIKeyBXNCVNWLHKLHPL-UHFFFAOYSA-N
XLogP3.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine?
The IUPAC name of 1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine (CID 43791294) is 1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine.
What is the SMILES notation for 1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine?
The canonical SMILES for 1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine is Cc1ncsc1C(C)NC(C)c1nnc2n1CCCCC2.
What is the InChIKey of 1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine?
The InChIKey is BXNCVNWLHKLHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S/c1-10-14(21-9-16-10)11(2)17-12(3)15-19-18-13-7-5-4-6-8-20(13)15/h9,11-12,17H,4-8H2,1-3H3.
What are the key properties of 1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine?
1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine has a molecular weight of 305.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-1,3-thiazol-5-yl)-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]ethanamine is sourced from PubChem (CID 43791294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).