N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine

C17H22N4 — CID 154863068

IUPACN-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine
SMILESc1ccc(-n2cc(CNC3CCC4(CC3)CC4)nn2)cc1
InChIInChI=1S/C17H22N4/c1-2-4-16(5-3-1)21-13-15(19-20-21)12-18-14-6-8-17(9-7-14)10-11-17/h1-5,13-14,18H,6-12H2
InChIKeySVHBGPWWSFGNQO-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.08
Rot. Bonds4

About N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine

N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine (PubChem CID 154863068) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine.

Molecular Properties

Compound NameN-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine
PubChem CID154863068
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC NameN-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine
SMILESc1ccc(-n2cc(CNC3CCC4(CC3)CC4)nn2)cc1
InChIInChI=1S/C17H22N4/c1-2-4-16(5-3-1)21-13-15(19-20-21)12-18-14-6-8-17(9-7-14)10-11-17/h1-5,13-14,18H,6-12H2
InChIKeySVHBGPWWSFGNQO-UHFFFAOYSA-N
XLogP3.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzyltriazol-4-yl)methyl]cyclopropanamine
CID 66193410
N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66207271
N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205641
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66204621
(6R)-N-[(1-phenyltriazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 95313962
N-[[1-(2,3-dihydro-1H-inden-5-yl)triazol-4-yl]methyl]cyclopropanamine
CID 66204627
1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
CID 97055329
N-[[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107580475
1-[(1S)-cyclohex-2-en-1-yl]-3-[(1-phenyltriazol-4-yl)methyl]urea
CID 97223856
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
CID 164612822
N-[[1-(2-phenylmethoxyethyl)triazol-4-yl]methyl]cyclopropanamine
CID 62444055
2-(1-phenyltriazol-4-yl)ethanol
CID 62400146

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine?
The IUPAC name of N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine (CID 154863068) is N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine.
What is the SMILES notation for N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine?
The canonical SMILES for N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine is c1ccc(-n2cc(CNC3CCC4(CC3)CC4)nn2)cc1.
What is the InChIKey of N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine?
The InChIKey is SVHBGPWWSFGNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-2-4-16(5-3-1)21-13-15(19-20-21)12-18-14-6-8-17(9-7-14)10-11-17/h1-5,13-14,18H,6-12H2.
What are the key properties of N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine?
N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine has a molecular weight of 282.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenyltriazol-4-yl)methyl]spiro[2.5]octan-6-amine is sourced from PubChem (CID 154863068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).