N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline

C17H19N5O — CID 97287472

IUPACN-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESCOc1ccc([C@H](N)c2n[nH]c(CNc3ccccc3)n2)cc1
InChIInChI=1S/C17H19N5O/c1-23-14-9-7-12(8-10-14)16(18)17-20-15(21-22-17)11-19-13-5-3-2-4-6-13/h2-10,16,19H,11,18H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyBICGAEAJGXVVDK-INIZCTEOSA-N
MW309.37 g/mol
LogP2.47
Rot. Bonds6

About N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline

N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline (PubChem CID 97287472) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline
PubChem CID97287472
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC NameN-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline
SMILESCOc1ccc([C@H](N)c2n[nH]c(CNc3ccccc3)n2)cc1
InChIInChI=1S/C17H19N5O/c1-23-14-9-7-12(8-10-14)16(18)17-20-15(21-22-17)11-19-13-5-3-2-4-6-13/h2-10,16,19H,11,18H2,1H3,(H,20,21,22)/t16-/m0/s1
InChIKeyBICGAEAJGXVVDK-INIZCTEOSA-N
XLogP2.47
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline (CID 97287472) is N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline is COc1ccc([C@H](N)c2n[nH]c(CNc3ccccc3)n2)cc1.
What is the InChIKey of N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline?
The InChIKey is BICGAEAJGXVVDK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19N5O/c1-23-14-9-7-12(8-10-14)16(18)17-20-15(21-22-17)11-19-13-5-3-2-4-6-13/h2-10,16,19H,11,18H2,1H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline?
N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline has a molecular weight of 309.37 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline is sourced from PubChem (CID 97287472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).