5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine

C9H17ClN4O2 — CID 75485343

IUPAC5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(O)c1n[nH]c(Cl)n1
InChIInChI=1S/C6H15N.C3H2ClN3O2/c1-4-7(5-2)6-3;4-3-5-1(2(8)9)6-7-3/h4-6H2,1-3H3;(H,8,9)(H,5,6,7)
InChIKeyPDWDMQKCPIIRNC-UHFFFAOYSA-N
MW248.71 g/mol
LogP1.50
Rot. Bonds4

About 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine

5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine (PubChem CID 75485343) has the molecular formula C9H17ClN4O2 and a molecular weight of 248.71 g/mol. Its IUPAC name is 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine
PubChem CID75485343
Molecular FormulaC9H17ClN4O2
Molecular Weight248.71 g/mol
Exact Mass248.10
IUPAC Name5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.O=C(O)c1n[nH]c(Cl)n1
InChIInChI=1S/C6H15N.C3H2ClN3O2/c1-4-7(5-2)6-3;4-3-5-1(2(8)9)6-7-3/h4-6H2,1-3H3;(H,8,9)(H,5,6,7)
InChIKeyPDWDMQKCPIIRNC-UHFFFAOYSA-N
XLogP1.50
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine?
The IUPAC name of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine (CID 75485343) is 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine.
What is the SMILES notation for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine?
The canonical SMILES for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine is CCN(CC)CC.O=C(O)c1n[nH]c(Cl)n1.
What is the InChIKey of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine?
The InChIKey is PDWDMQKCPIIRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C3H2ClN3O2/c1-4-7(5-2)6-3;4-3-5-1(2(8)9)6-7-3/h4-6H2,1-3H3;(H,8,9)(H,5,6,7).
What are the key properties of 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine?
5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine has a molecular weight of 248.71 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N,N-diethylethanamine is sourced from PubChem (CID 75485343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).