(2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

C14H19ClN4O — CID 97230935

IUPAC(2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCOc1ccc(Cl)cc1[C@@H](C)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C14H19ClN4O/c1-10(7-19-9-16-8-17-19)18-11(2)13-6-12(15)4-5-14(13)20-3/h4-6,8-11,18H,7H2,1-3H3/t10-,11+/m0/s1
InChIKeyKKKMTANBOGKWRZ-WDEREUQCSA-N
MW294.79 g/mol
LogP2.68
Rot. Bonds6

About (2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

(2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 97230935) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID97230935
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name(2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESCOc1ccc(Cl)cc1[C@@H](C)N[C@@H](C)Cn1cncn1
InChIInChI=1S/C14H19ClN4O/c1-10(7-19-9-16-8-17-19)18-11(2)13-6-12(15)4-5-14(13)20-3/h4-6,8-11,18H,7H2,1-3H3/t10-,11+/m0/s1
InChIKeyKKKMTANBOGKWRZ-WDEREUQCSA-N
XLogP2.68
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230936
(2R)-N-[(1R)-1-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97112739
1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole
CID 54443652
(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
CID 97230919
4-methoxy-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
CID 115714418
(2S)-1-[1-(5-chloro-2-methoxyphenyl)ethylamino]propan-2-ol
CID 103906405
2-(3,5-dichlorophenoxy)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]acetamide
CID 71995156
(2S)-N-[(1R)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230931
(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230929
5-chloro-2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18126602
(3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide
CID 8722030
2-(2,4-dichlorophenyl)-N,N-dimethyl-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23634981

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of (2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 97230935) is (2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for (2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for (2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is COc1ccc(Cl)cc1[C@@H](C)N[C@@H](C)Cn1cncn1.
What is the InChIKey of (2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is KKKMTANBOGKWRZ-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-10(7-19-9-16-8-17-19)18-11(2)13-6-12(15)4-5-14(13)20-3/h4-6,8-11,18H,7H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
(2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 294.79 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 97230935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).