4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol

C18H26N4O — CID 99639382

IUPAC4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol
SMILESCCc1nc2n(n1)C[C@@H](N[C@H](C)CCc1ccc(O)cc1)CC2
InChIInChI=1S/C18H26N4O/c1-3-17-20-18-11-8-15(12-22(18)21-17)19-13(2)4-5-14-6-9-16(23)10-7-14/h6-7,9-10,13,15,19,23H,3-5,8,11-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyUHXGOEJSOPWGJO-HIFRSBDPSA-N
MW314.43 g/mol
LogP2.47
Rot. Bonds6

About 4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol

4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol (PubChem CID 99639382) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol.

Molecular Properties

Compound Name4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol
PubChem CID99639382
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol
SMILESCCc1nc2n(n1)C[C@@H](N[C@H](C)CCc1ccc(O)cc1)CC2
InChIInChI=1S/C18H26N4O/c1-3-17-20-18-11-8-15(12-22(18)21-17)19-13(2)4-5-14-6-9-16(23)10-7-14/h6-7,9-10,13,15,19,23H,3-5,8,11-12H2,1-2H3/t13-,15+/m1/s1
InChIKeyUHXGOEJSOPWGJO-HIFRSBDPSA-N
XLogP2.47
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol?
The IUPAC name of 4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol (CID 99639382) is 4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol.
What is the SMILES notation for 4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol?
The canonical SMILES for 4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol is CCc1nc2n(n1)C[C@@H](N[C@H](C)CCc1ccc(O)cc1)CC2.
What is the InChIKey of 4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol?
The InChIKey is UHXGOEJSOPWGJO-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H26N4O/c1-3-17-20-18-11-8-15(12-22(18)21-17)19-13(2)4-5-14-6-9-16(23)10-7-14/h6-7,9-10,13,15,19,23H,3-5,8,11-12H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of 4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol?
4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol has a molecular weight of 314.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(6S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]butyl]phenol is sourced from PubChem (CID 99639382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).