4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine

C12H16ClN5OS — CID 129001246

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine
SMILESCCn1cnnc1C1CN(Cc2cnc(Cl)s2)CCO1
InChIInChI=1S/C12H16ClN5OS/c1-2-18-8-15-16-11(18)10-7-17(3-4-19-10)6-9-5-14-12(13)20-9/h5,8,10H,2-4,6-7H2,1H3
InChIKeyWLLQHZZCMLYHOV-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.98
Rot. Bonds4

About 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine

4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine (PubChem CID 129001246) has the molecular formula C12H16ClN5OS and a molecular weight of 313.81 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine
PubChem CID129001246
Molecular FormulaC12H16ClN5OS
Molecular Weight313.81 g/mol
Exact Mass313.08
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine
SMILESCCn1cnnc1C1CN(Cc2cnc(Cl)s2)CCO1
InChIInChI=1S/C12H16ClN5OS/c1-2-18-8-15-16-11(18)10-7-17(3-4-19-10)6-9-5-14-12(13)20-9/h5,8,10H,2-4,6-7H2,1H3
InChIKeyWLLQHZZCMLYHOV-UHFFFAOYSA-N
XLogP1.98
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine
CID 72122573
1-(1,4-dioxan-2-ylmethyl)-3-(2-methoxyethyl)-5-(1,3-thiazol-5-yl)-1H-1,2,4-triazole
CID 131912733
4-[(2-Methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 56802774
N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-5-yl]methyl]-2-methoxyethanamine
CID 64579666
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-4-[(2-methyl-1,3-thiazol-5-yl)methyl]morpholine
CID 72043930
1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine
CID 74246993
1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine
CID 74248534
2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]-4-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]morpholine
CID 77078673
[4-[(2-Methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]methanol
CID 81665108
Ethyl 5-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 83233778
(2S)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95610136
(2R)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95610137

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine (CID 129001246) is 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine is CCn1cnnc1C1CN(Cc2cnc(Cl)s2)CCO1.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine?
The InChIKey is WLLQHZZCMLYHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5OS/c1-2-18-8-15-16-11(18)10-7-17(3-4-19-10)6-9-5-14-12(13)20-9/h5,8,10H,2-4,6-7H2,1H3.
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine?
4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine has a molecular weight of 313.81 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-ethyl-1,2,4-triazol-3-yl)morpholine is sourced from PubChem (CID 129001246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).