(1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

C18H21N5O — CID 97333451

IUPAC(1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESC[C@H](NCc1noc2c1CCCC2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H21N5O/c1-13(14-6-8-15(9-7-14)23-12-19-11-21-23)20-10-17-16-4-2-3-5-18(16)24-22-17/h6-9,11-13,20H,2-5,10H2,1H3/t13-/m0/s1
InChIKeyJTISKRRQWPJWBI-ZDUSSCGKSA-N
MW323.40 g/mol
LogP2.98
Rot. Bonds5

About (1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

(1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 97333451) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID97333451
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESC[C@H](NCc1noc2c1CCCC2)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H21N5O/c1-13(14-6-8-15(9-7-14)23-12-19-11-21-23)20-10-17-16-4-2-3-5-18(16)24-22-17/h6-9,11-13,20H,2-5,10H2,1H3/t13-/m0/s1
InChIKeyJTISKRRQWPJWBI-ZDUSSCGKSA-N
XLogP2.98
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 97333448
N-[(2-methoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590081
3-[[3-(1,2,4-triazol-1-yl)phenoxy]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 71986351
N-[(2,5-dimethoxyphenyl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 60590010
(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 94193136
(1R)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 94813974
N,N,1,3-tetramethyl-4-[[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]pyrazol-5-amine
CID 95142460
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 100905654
(2S)-2-[[(2S)-oxolan-2-yl]methoxy]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 95153393
2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815199
3,6-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 97188113
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 119109317

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (CID 97333451) is (1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is C[C@H](NCc1noc2c1CCCC2)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is JTISKRRQWPJWBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13(14-6-8-15(9-7-14)23-12-19-11-21-23)20-10-17-16-4-2-3-5-18(16)24-22-17/h6-9,11-13,20H,2-5,10H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
(1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 323.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 97333451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).