N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide

C9H12ClN5O — CID 20686571

IUPACN-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide
SMILESCc1[nH]n2c(C(C)N(C)C=O)nnc2c1Cl
InChIInChI=1S/C9H12ClN5O/c1-5-7(10)9-12-11-8(15(9)13-5)6(2)14(3)4-16/h4,6,13H,1-3H3
InChIKeyURVBEZBEGDIRBL-UHFFFAOYSA-N
MW241.68 g/mol
LogP1.17
Rot. Bonds3

About N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide

N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide (PubChem CID 20686571) has the molecular formula C9H12ClN5O and a molecular weight of 241.68 g/mol. Its IUPAC name is N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide.

Molecular Properties

Compound NameN-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide
PubChem CID20686571
Molecular FormulaC9H12ClN5O
Molecular Weight241.68 g/mol
Exact Mass241.07
IUPAC NameN-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide
SMILESCc1[nH]n2c(C(C)N(C)C=O)nnc2c1Cl
InChIInChI=1S/C9H12ClN5O/c1-5-7(10)9-12-11-8(15(9)13-5)6(2)14(3)4-16/h4,6,13H,1-3H3
InChIKeyURVBEZBEGDIRBL-UHFFFAOYSA-N
XLogP1.17
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide?
The IUPAC name of N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide (CID 20686571) is N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide.
What is the SMILES notation for N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide?
The canonical SMILES for N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide is Cc1[nH]n2c(C(C)N(C)C=O)nnc2c1Cl.
What is the InChIKey of N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide?
The InChIKey is URVBEZBEGDIRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O/c1-5-7(10)9-12-11-8(15(9)13-5)6(2)14(3)4-16/h4,6,13H,1-3H3.
What are the key properties of N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide?
N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide has a molecular weight of 241.68 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethyl]-N-methylformamide is sourced from PubChem (CID 20686571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).