(2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine

C12H17ClN6OS — CID 96512465

IUPAC(2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine
SMILESCCCc1nc([C@@H]2CN(Cc3nnsc3Cl)CCO2)n[nH]1
InChIInChI=1S/C12H17ClN6OS/c1-2-3-10-14-12(17-16-10)9-7-19(4-5-20-9)6-8-11(13)21-18-15-8/h9H,2-7H2,1H3,(H,14,16,17)/t9-/m0/s1
InChIKeyYLMIGPZDYFPSJH-VIFPVBQESA-N
MW328.83 g/mol
LogP1.84
Rot. Bonds5

About (2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine

(2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine (PubChem CID 96512465) has the molecular formula C12H17ClN6OS and a molecular weight of 328.83 g/mol. Its IUPAC name is (2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine
PubChem CID96512465
Molecular FormulaC12H17ClN6OS
Molecular Weight328.83 g/mol
Exact Mass328.09
IUPAC Name(2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine
SMILESCCCc1nc([C@@H]2CN(Cc3nnsc3Cl)CCO2)n[nH]1
InChIInChI=1S/C12H17ClN6OS/c1-2-3-10-14-12(17-16-10)9-7-19(4-5-20-9)6-8-11(13)21-18-15-8/h9H,2-7H2,1H3,(H,14,16,17)/t9-/m0/s1
InChIKeyYLMIGPZDYFPSJH-VIFPVBQESA-N
XLogP1.84
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine?
The IUPAC name of (2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine (CID 96512465) is (2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine.
What is the SMILES notation for (2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine?
The canonical SMILES for (2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine is CCCc1nc([C@@H]2CN(Cc3nnsc3Cl)CCO2)n[nH]1.
What is the InChIKey of (2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine?
The InChIKey is YLMIGPZDYFPSJH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17ClN6OS/c1-2-3-10-14-12(17-16-10)9-7-19(4-5-20-9)6-8-11(13)21-18-15-8/h9H,2-7H2,1H3,(H,14,16,17)/t9-/m0/s1.
What are the key properties of (2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine?
(2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine has a molecular weight of 328.83 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5-chlorothiadiazol-4-yl)methyl]-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholine is sourced from PubChem (CID 96512465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).