1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol

C14H26N4OS — CID 115476242

IUPAC1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol
SMILESCC(C)(C)NCC(O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C14H26N4OS/c1-14(2,3)15-9-11(19)10-20-13-17-16-12-7-5-4-6-8-18(12)13/h11,15,19H,4-10H2,1-3H3
InChIKeyBKYBFSSSLBDTBY-UHFFFAOYSA-N
MW298.46 g/mol
LogP1.85
Rot. Bonds5

About 1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol

1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol (PubChem CID 115476242) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol
PubChem CID115476242
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC Name1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol
SMILESCC(C)(C)NCC(O)CSc1nnc2n1CCCCC2
InChIInChI=1S/C14H26N4OS/c1-14(2,3)15-9-11(19)10-20-13-17-16-12-7-5-4-6-8-18(12)13/h11,15,19H,4-10H2,1-3H3
InChIKeyBKYBFSSSLBDTBY-UHFFFAOYSA-N
XLogP1.85
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-2-ol
CID 60878046
N-tert-butyl-3-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butan-1-amine
CID 62577718
4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile
CID 46544294
N-[(2R)-pentan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876952
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
N'-hydroxy-2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)butanimidamide
CID 77062413
N-propyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)prop-2-en-1-amine
CID 103068265
3-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 60626199
N-ethyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)hexan-2-amine
CID 64649701
N-(3-methylbutyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876908
3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]butan-1-amine
CID 62578362
2,2-dimethyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propan-1-amine
CID 61325147

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol (CID 115476242) is 1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol is CC(C)(C)NCC(O)CSc1nnc2n1CCCCC2.
What is the InChIKey of 1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol?
The InChIKey is BKYBFSSSLBDTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-14(2,3)15-9-11(19)10-20-13-17-16-12-7-5-4-6-8-18(12)13/h11,15,19H,4-10H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol?
1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol has a molecular weight of 298.46 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 115476242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).