N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide

C18H22N4O — CID 52910566

IUPACN-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide
SMILESCc1nnc2n1C[C@@H](NC(=O)C1(c3ccccc3)CCC1)CC2
InChIInChI=1S/C18H22N4O/c1-13-20-21-16-9-8-15(12-22(13)16)19-17(23)18(10-5-11-18)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyDOIPAHLQVHKMPX-HNNXBMFYSA-N
MW310.40 g/mol
LogP2.14
Rot. Bonds3

About N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide

N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide (PubChem CID 52910566) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide
PubChem CID52910566
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC NameN-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide
SMILESCc1nnc2n1C[C@@H](NC(=O)C1(c3ccccc3)CCC1)CC2
InChIInChI=1S/C18H22N4O/c1-13-20-21-16-9-8-15(12-22(13)16)19-17(23)18(10-5-11-18)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyDOIPAHLQVHKMPX-HNNXBMFYSA-N
XLogP2.14
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide?
The IUPAC name of N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide (CID 52910566) is N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide?
The canonical SMILES for N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide is Cc1nnc2n1C[C@@H](NC(=O)C1(c3ccccc3)CCC1)CC2.
What is the InChIKey of N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide?
The InChIKey is DOIPAHLQVHKMPX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-13-20-21-16-9-8-15(12-22(13)16)19-17(23)18(10-5-11-18)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide?
N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1-phenylcyclobutane-1-carboxamide is sourced from PubChem (CID 52910566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).