4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide

C10H12ClN5O — CID 64545994

IUPAC4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C10H12ClN5O/c1-16-5-7(11)4-8(16)10(17)12-3-2-9-13-6-14-15-9/h4-6H,2-3H2,1H3,(H,12,17)(H,13,14,15)
InChIKeyPKAPXZJVKUUAKT-UHFFFAOYSA-N
MW253.69 g/mol
LogP0.77
Rot. Bonds4

About 4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide

4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 64545994) has the molecular formula C10H12ClN5O and a molecular weight of 253.69 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
PubChem CID64545994
Molecular FormulaC10H12ClN5O
Molecular Weight253.69 g/mol
Exact Mass253.07
IUPAC Name4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCCc1ncn[nH]1
InChIInChI=1S/C10H12ClN5O/c1-16-5-7(11)4-8(16)10(17)12-3-2-9-13-6-14-15-9/h4-6H,2-3H2,1H3,(H,12,17)(H,13,14,15)
InChIKeyPKAPXZJVKUUAKT-UHFFFAOYSA-N
XLogP0.77
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-propyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 64530027
1-methyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 64532003
4-chloro-N-(4-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 106843318
4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide
CID 107487479
2-chloro-6-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-4-carboxamide
CID 114219584
1-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrrole-2-carboxamide
CID 64519526
5-amino-2-chloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 64517582
2-chloro-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 106491058
1-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrole-2-carboxamide
CID 54883343
4-chloro-1-methyl-N-(2-sulfamoylethyl)pyrrole-2-carboxamide
CID 61066534
2-(3,4-dichlorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64546984
4-amino-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide
CID 65360013

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide (CID 64545994) is 4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)NCCc1ncn[nH]1.
What is the InChIKey of 4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is PKAPXZJVKUUAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O/c1-16-5-7(11)4-8(16)10(17)12-3-2-9-13-6-14-15-9/h4-6H,2-3H2,1H3,(H,12,17)(H,13,14,15).
What are the key properties of 4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 253.69 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 64545994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).