[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol

C17H22N4O2 — CID 154864070

IUPAC[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol
SMILESOCC1(NCc2nnc3n2CCCC3)CCOc2ccccc21
InChIInChI=1S/C17H22N4O2/c22-12-17(8-10-23-14-6-2-1-5-13(14)17)18-11-16-20-19-15-7-3-4-9-21(15)16/h1-2,5-6,18,22H,3-4,7-12H2
InChIKeyXTRYDXGGCPYQKK-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.37
Rot. Bonds4

About [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol

[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol (PubChem CID 154864070) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol.

Molecular Properties

Compound Name[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol
PubChem CID154864070
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol
SMILESOCC1(NCc2nnc3n2CCCC3)CCOc2ccccc21
InChIInChI=1S/C17H22N4O2/c22-12-17(8-10-23-14-6-2-1-5-13(14)17)18-11-16-20-19-15-7-3-4-9-21(15)16/h1-2,5-6,18,22H,3-4,7-12H2
InChIKeyXTRYDXGGCPYQKK-UHFFFAOYSA-N
XLogP1.37
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97277177
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553
1-(2-hydroxy-3-phenylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 110937101
(1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
CID 128969667
4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 47044256
3-benzyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 657668
2-phenoxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 107077354
1-ethylsulfonyl-4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 78902535
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 55589652
N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]-2-phenylacetamide
CID 46524812
1-(furan-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)ethanamine
CID 113428922
N-methoxy-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanamine
CID 82654891

Frequently Asked Questions

What is the IUPAC name of [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol?
The IUPAC name of [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol (CID 154864070) is [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol.
What is the SMILES notation for [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol?
The canonical SMILES for [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol is OCC1(NCc2nnc3n2CCCC3)CCOc2ccccc21.
What is the InChIKey of [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol?
The InChIKey is XTRYDXGGCPYQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-12-17(8-10-23-14-6-2-1-5-13(14)17)18-11-16-20-19-15-7-3-4-9-21(15)16/h1-2,5-6,18,22H,3-4,7-12H2.
What are the key properties of [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol?
[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol has a molecular weight of 314.39 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)-2,3-dihydrochromen-4-yl]methanol is sourced from PubChem (CID 154864070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).