N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine

C17H17ClN4O2 — CID 4727316

IUPACN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C17H17ClN4O2/c1-23-16-8-14(9-21-22-11-19-20-12-22)7-15(18)17(16)24-10-13-5-3-2-4-6-13/h2-8,11-12,21H,9-10H2,1H3
InChIKeyIAIGHSFTYQUQRK-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.26
Rot. Bonds7

About N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine

N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine (PubChem CID 4727316) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine
PubChem CID4727316
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC NameN-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine
SMILESCOc1cc(CNn2cnnc2)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C17H17ClN4O2/c1-23-16-8-14(9-21-22-11-19-20-12-22)7-15(18)17(16)24-10-13-5-3-2-4-6-13/h2-8,11-12,21H,9-10H2,1H3
InChIKeyIAIGHSFTYQUQRK-UHFFFAOYSA-N
XLogP3.26
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine (CID 4727316) is N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine is COc1cc(CNn2cnnc2)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine?
The InChIKey is IAIGHSFTYQUQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-23-16-8-14(9-21-22-11-19-20-12-22)7-15(18)17(16)24-10-13-5-3-2-4-6-13/h2-8,11-12,21H,9-10H2,1H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine?
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine has a molecular weight of 344.80 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 4727316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).