N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine

C13H17ClN4O2 — CID 66542664

IUPACN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cc(CNc2ncn[nH]2)c(Cl)cc1OC(C)C
InChIInChI=1S/C13H17ClN4O2/c1-8(2)20-12-5-10(14)9(4-11(12)19-3)6-15-13-16-7-17-18-13/h4-5,7-8H,6H2,1-3H3,(H2,15,16,17,18)
InChIKeyNWCHAYGAFGEYJZ-UHFFFAOYSA-N
MW296.76 g/mol
LogP2.87
Rot. Bonds6

About N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine

N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 66542664) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID66542664
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC NameN-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1cc(CNc2ncn[nH]2)c(Cl)cc1OC(C)C
InChIInChI=1S/C13H17ClN4O2/c1-8(2)20-12-5-10(14)9(4-11(12)19-3)6-15-13-16-7-17-18-13/h4-5,7-8H,6H2,1-3H3,(H2,15,16,17,18)
InChIKeyNWCHAYGAFGEYJZ-UHFFFAOYSA-N
XLogP2.87
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine with MolForge

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Related Compounds

N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 66544689
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66542563
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
CID 66530918
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66544463
2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylamino]ethanol
CID 66525624
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66540911
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 66530852
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 23988664
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-2H-tetrazol-5-amine
CID 66542157
1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one
CID 117395306
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 17058852
N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 6492066

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 66542664) is N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is COc1cc(CNc2ncn[nH]2)c(Cl)cc1OC(C)C.
What is the InChIKey of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is NWCHAYGAFGEYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-8(2)20-12-5-10(14)9(4-11(12)19-3)6-15-13-16-7-17-18-13/h4-5,7-8H,6H2,1-3H3,(H2,15,16,17,18).
What are the key properties of N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 296.76 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 66542664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).