[5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine

C11H13ClN4O — CID 82481641

IUPAC[5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(Cl)cc1Cc1nc(CN)n[nH]1
InChIInChI=1S/C11H13ClN4O/c1-17-9-3-2-8(12)4-7(9)5-10-14-11(6-13)16-15-10/h2-4H,5-6,13H2,1H3,(H,14,15,16)
InChIKeyYFVCBRZTBOIWOL-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.52
Rot. Bonds4

About [5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine

[5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 82481641) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is [5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID82481641
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC Name[5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(Cl)cc1Cc1nc(CN)n[nH]1
InChIInChI=1S/C11H13ClN4O/c1-17-9-3-2-8(12)4-7(9)5-10-14-11(6-13)16-15-10/h2-4H,5-6,13H2,1H3,(H,14,15,16)
InChIKeyYFVCBRZTBOIWOL-UHFFFAOYSA-N
XLogP1.52
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 96663708
[5-[(4-methoxy-3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 82475276
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
[3-(4-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 106819878
[3-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750716
[5-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79601139
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647581
2-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406454
[3-(5-chloro-2-methoxyphenyl)-1,2-thiazol-5-yl]methanamine
CID 82482117
[2-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 60921813
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]methanamine
CID 154743926

Frequently Asked Questions

What is the IUPAC name of [5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine (CID 82481641) is [5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine is COc1ccc(Cl)cc1Cc1nc(CN)n[nH]1.
What is the InChIKey of [5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is YFVCBRZTBOIWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-17-9-3-2-8(12)4-7(9)5-10-14-11(6-13)16-15-10/h2-4H,5-6,13H2,1H3,(H,14,15,16).
What are the key properties of [5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
[5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 252.71 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chloro-2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 82481641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).