N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine

C14H12Cl2N4O — CID 71845499

IUPACN-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine
SMILESCOc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1
InChIInChI=1S/C14H12Cl2N4O/c1-21-14-8(4-9(15)5-11(14)16)7-17-10-2-3-12-13(6-10)19-20-18-12/h2-6,17H,7H2,1H3,(H,18,19,20)
InChIKeyDCQDYHQQZWNETE-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.89
Rot. Bonds4

About N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine

N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine (PubChem CID 71845499) has the molecular formula C14H12Cl2N4O and a molecular weight of 323.18 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine
PubChem CID71845499
Molecular FormulaC14H12Cl2N4O
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC NameN-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine
SMILESCOc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1
InChIInChI=1S/C14H12Cl2N4O/c1-21-14-8(4-9(15)5-11(14)16)7-17-10-2-3-12-13(6-10)19-20-18-12/h2-6,17H,7H2,1H3,(H,18,19,20)
InChIKeyDCQDYHQQZWNETE-UHFFFAOYSA-N
XLogP3.89
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine?
The IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine (CID 71845499) is N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine.
What is the SMILES notation for N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine?
The canonical SMILES for N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine is COc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine?
The InChIKey is DCQDYHQQZWNETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O/c1-21-14-8(4-9(15)5-11(14)16)7-17-10-2-3-12-13(6-10)19-20-18-12/h2-6,17H,7H2,1H3,(H,18,19,20).
What are the key properties of N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine?
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine has a molecular weight of 323.18 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2H-benzotriazol-5-amine is sourced from PubChem (CID 71845499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).