N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H19N5 — CID 98212138

IUPACN-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESc1ccc(-c2cc(NC3[C@H]4CCCC[C@H]34)n3ncnc3n2)cc1
InChIInChI=1S/C18H19N5/c1-2-6-12(7-3-1)15-10-16(23-18(21-15)19-11-20-23)22-17-13-8-4-5-9-14(13)17/h1-3,6-7,10-11,13-14,17,22H,4-5,8-9H2/t13-,14-/m0/s1
InChIKeyXOGMFWVEPRULRI-KBPBESRZSA-N
MW305.38 g/mol
LogP3.39
Rot. Bonds3

About N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 98212138) has the molecular formula C18H19N5 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID98212138
Molecular FormulaC18H19N5
Molecular Weight305.38 g/mol
Exact Mass305.16
IUPAC NameN-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESc1ccc(-c2cc(NC3[C@H]4CCCC[C@H]34)n3ncnc3n2)cc1
InChIInChI=1S/C18H19N5/c1-2-6-12(7-3-1)15-10-16(23-18(21-15)19-11-20-23)22-17-13-8-4-5-9-14(13)17/h1-3,6-7,10-11,13-14,17,22H,4-5,8-9H2/t13-,14-/m0/s1
InChIKeyXOGMFWVEPRULRI-KBPBESRZSA-N
XLogP3.39
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1S,2S)-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]cyclohexan-1-ol
CID 133495265
5-phenyl-N-[(1R,2S)-2-phenylcyclopropyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 7436049
2-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]cyclohexan-1-ol
CID 133376377
5-phenyl-N-(1-phenylpyrrolidin-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133292343
3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-1-propan-2-ylpyrrolidine-2,5-dione
CID 133345012
methyl 3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
CID 133275678
5-phenyl-N-[3-(pyrazol-1-ylmethyl)cyclobutyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 139017552
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 78836379
N-cyclopropyl-1-(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-amine
CID 127616496
5-phenyl-N-[(2-phenyloxolan-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133353393
N-(2,3-dihydro-1H-inden-5-yl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3227263
3-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanenitrile
CID 167860301

Frequently Asked Questions

What is the IUPAC name of N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 98212138) is N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is c1ccc(-c2cc(NC3[C@H]4CCCC[C@H]34)n3ncnc3n2)cc1.
What is the InChIKey of N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XOGMFWVEPRULRI-KBPBESRZSA-N. The full InChI is InChI=1S/C18H19N5/c1-2-6-12(7-3-1)15-10-16(23-18(21-15)19-11-20-23)22-17-13-8-4-5-9-14(13)17/h1-3,6-7,10-11,13-14,17,22H,4-5,8-9H2/t13-,14-/m0/s1.
What are the key properties of N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 305.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 98212138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).