(6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

C16H28N4OS — CID 129345354

IUPAC(6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCOCc1nc2n(n1)C[C@H](N[C@@H]1CS[C@@H](C(C)(C)C)C1)CC2
InChIInChI=1S/C16H28N4OS/c1-16(2,3)13-7-12(10-22-13)17-11-5-6-15-18-14(9-21-4)19-20(15)8-11/h11-13,17H,5-10H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyKAJUVHOSFRTCBP-FRRDWIJNSA-N
MW324.49 g/mol
LogP2.25
Rot. Bonds4

About (6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine

(6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (PubChem CID 129345354) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is (6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.

Molecular Properties

Compound Name(6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
PubChem CID129345354
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name(6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
SMILESCOCc1nc2n(n1)C[C@H](N[C@@H]1CS[C@@H](C(C)(C)C)C1)CC2
InChIInChI=1S/C16H28N4OS/c1-16(2,3)13-7-12(10-22-13)17-11-5-6-15-18-14(9-21-4)19-20(15)8-11/h11-13,17H,5-10H2,1-4H3/t11-,12+,13-/m1/s1
InChIKeyKAJUVHOSFRTCBP-FRRDWIJNSA-N
XLogP2.25
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine with MolForge

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Related Compounds

2-(methoxymethyl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 126815145
N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]cyclobutyl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 126818727
tert-butyl N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]carbamate
CID 102559562
(2R,4aS,8aR)-N-[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 97243984
(2R,4aS,8aS)-N-[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 124777115
(2R,4aR,8aS)-N-[(6R)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 124777116
N-[1-(3,4-dimethylcyclohex-3-en-1-yl)ethyl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 126829632
N-[(6S)-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-4,5-dimethylthiophene-3-carboxamide
CID 124614996
N-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(3-methylimidazol-4-yl)acetamide
CID 154794226
2-(methoxymethyl)-N-(3-phenylmethoxybutan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 126835902
6-[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]pyridine-2-carboxylic acid
CID 122054319
1-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-3-[(1-methylcycloheptyl)methyl]urea
CID 84597119

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The IUPAC name of (6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine (CID 129345354) is (6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine.
What is the SMILES notation for (6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The canonical SMILES for (6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is COCc1nc2n(n1)C[C@H](N[C@@H]1CS[C@@H](C(C)(C)C)C1)CC2.
What is the InChIKey of (6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
The InChIKey is KAJUVHOSFRTCBP-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-16(2,3)13-7-12(10-22-13)17-11-5-6-15-18-14(9-21-4)19-20(15)8-11/h11-13,17H,5-10H2,1-4H3/t11-,12+,13-/m1/s1.
What are the key properties of (6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine?
(6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine has a molecular weight of 324.49 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(3S,5R)-5-tert-butylthiolan-3-yl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine is sourced from PubChem (CID 129345354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).