[1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine

C13H17ClN4O — CID 82197582

IUPAC[1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine
SMILESCCc1c(CN)nnn1-c1cc(C)c(Cl)cc1OC
InChIInChI=1S/C13H17ClN4O/c1-4-11-10(7-15)16-17-18(11)12-5-8(2)9(14)6-13(12)19-3/h5-6H,4,7,15H2,1-3H3
InChIKeyYSPORFNDYYMUTB-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.26
Rot. Bonds4

About [1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine

[1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine (PubChem CID 82197582) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine
PubChem CID82197582
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name[1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine
SMILESCCc1c(CN)nnn1-c1cc(C)c(Cl)cc1OC
InChIInChI=1S/C13H17ClN4O/c1-4-11-10(7-15)16-17-18(11)12-5-8(2)9(14)6-13(12)19-3/h5-6H,4,7,15H2,1-3H3
InChIKeyYSPORFNDYYMUTB-UHFFFAOYSA-N
XLogP2.26
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chloro-2,5-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanol
CID 82197279
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-propyltriazol-4-yl]methanol
CID 82197565
[1-(2,4-dimethoxyphenyl)-5-ethyltriazol-4-yl]methanamine
CID 82197909
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 82197569
1-(4-chloro-2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82197593
[1-(2-methoxy-5-methylphenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82200710
3-chloro-4-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyl-1,2,4-triazole
CID 63384620
4-(chloromethyl)-5-ethyl-1-(2-methoxyphenyl)triazole
CID 56769536
N-[[1-(4-chloro-2-methoxy-5-methylphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736292
2-[4-(aminomethyl)-5-ethyltriazol-1-yl]phenol
CID 105472466
N-[1-[1-(4-chloro-2-methoxy-5-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085140
[1-(4-chloro-2-methoxy-5-methylphenyl)aziridin-2-yl]methanamine
CID 117010135

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine (CID 82197582) is [1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine is CCc1c(CN)nnn1-c1cc(C)c(Cl)cc1OC.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine?
The InChIKey is YSPORFNDYYMUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-4-11-10(7-15)16-17-18(11)12-5-8(2)9(14)6-13(12)19-3/h5-6H,4,7,15H2,1-3H3.
What are the key properties of [1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine?
[1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine has a molecular weight of 280.76 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylphenyl)-5-ethyltriazol-4-yl]methanamine is sourced from PubChem (CID 82197582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).