1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride

C14H19ClN4S — CID 154919057

IUPAC1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride
SMILESCl.c1ccc(CNCc2nnc3n2CCSCC3)cc1
InChIInChI=1S/C14H18N4S.ClH/c1-2-4-12(5-3-1)10-15-11-14-17-16-13-6-8-19-9-7-18(13)14;/h1-5,15H,6-11H2;1H
InChIKeyCSFYCZANGCEUOO-UHFFFAOYSA-N
MW310.85 g/mol
LogP2.28
Rot. Bonds4

About 1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride

1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride (PubChem CID 154919057) has the molecular formula C14H19ClN4S and a molecular weight of 310.85 g/mol. Its IUPAC name is 1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride
PubChem CID154919057
Molecular FormulaC14H19ClN4S
Molecular Weight310.85 g/mol
Exact Mass310.10
IUPAC Name1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride
SMILESCl.c1ccc(CNCc2nnc3n2CCSCC3)cc1
InChIInChI=1S/C14H18N4S.ClH/c1-2-4-12(5-3-1)10-15-11-14-17-16-13-6-8-19-9-7-18(13)14;/h1-5,15H,6-11H2;1H
InChIKeyCSFYCZANGCEUOO-UHFFFAOYSA-N
XLogP2.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-bromophenyl)phenyl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine
CID 166180999
N-(4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-ylmethyl)-1-phenylmethanamine;hydrochloride
CID 163340674
3-[2-(1H-benzimidazol-2-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine
CID 139599545
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553
1-(5-bromothiophen-2-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine;hydrochloride
CID 71896268
4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine
CID 157017945
2-phenoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077354
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
N-benzyl-1-phenylmethanamine;λ2-stannane;hydrochloride
CID 174862297
3-benzyl-7-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 162636365
N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine
CID 138380474
1-(5-chlorothiophen-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 113226497

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride (CID 154919057) is 1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride is Cl.c1ccc(CNCc2nnc3n2CCSCC3)cc1.
What is the InChIKey of 1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride?
The InChIKey is CSFYCZANGCEUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S.ClH/c1-2-4-12(5-3-1)10-15-11-14-17-16-13-6-8-19-9-7-18(13)14;/h1-5,15H,6-11H2;1H.
What are the key properties of 1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride?
1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride has a molecular weight of 310.85 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride is sourced from PubChem (CID 154919057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).