2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide

C17H23ClN6O2 — CID 72855503

IUPAC2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide
SMILESCCNC(=O)c1ccc(NC(=O)NC(c2ncnn2C)C(C)C)cc1Cl
InChIInChI=1S/C17H23ClN6O2/c1-5-19-16(25)12-7-6-11(8-13(12)18)22-17(26)23-14(10(2)3)15-20-9-21-24(15)4/h6-10,14H,5H2,1-4H3,(H,19,25)(H2,22,23,26)
InChIKeyFRCWDTDLQUCJJX-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.74
Rot. Bonds6

About 2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide

2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide (PubChem CID 72855503) has the molecular formula C17H23ClN6O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide
PubChem CID72855503
Molecular FormulaC17H23ClN6O2
Molecular Weight378.86 g/mol
Exact Mass378.16
IUPAC Name2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide
SMILESCCNC(=O)c1ccc(NC(=O)NC(c2ncnn2C)C(C)C)cc1Cl
InChIInChI=1S/C17H23ClN6O2/c1-5-19-16(25)12-7-6-11(8-13(12)18)22-17(26)23-14(10(2)3)15-20-9-21-24(15)4/h6-10,14H,5H2,1-4H3,(H,19,25)(H2,22,23,26)
InChIKeyFRCWDTDLQUCJJX-UHFFFAOYSA-N
XLogP2.74
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide?
The IUPAC name of 2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide (CID 72855503) is 2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide.
What is the SMILES notation for 2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide?
The canonical SMILES for 2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide is CCNC(=O)c1ccc(NC(=O)NC(c2ncnn2C)C(C)C)cc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide?
The InChIKey is FRCWDTDLQUCJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6O2/c1-5-19-16(25)12-7-6-11(8-13(12)18)22-17(26)23-14(10(2)3)15-20-9-21-24(15)4/h6-10,14H,5H2,1-4H3,(H,19,25)(H2,22,23,26).
What are the key properties of 2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide?
2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide has a molecular weight of 378.86 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-4-[[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoylamino]benzamide is sourced from PubChem (CID 72855503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).