N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide

C16H19ClN4O3 — CID 167908214

IUPACN-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide
SMILESO=C(CCCn1c(=O)[nH][nH]c1=O)N(Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C16H19ClN4O3/c17-12-5-3-11(4-6-12)10-21(13-7-8-13)14(22)2-1-9-20-15(23)18-19-16(20)24/h3-6,13H,1-2,7-10H2,(H,18,23)(H,19,24)
InChIKeyBVQIELCMUVNTCL-UHFFFAOYSA-N
MW350.81 g/mol
LogP1.49
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide

N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide (PubChem CID 167908214) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide
PubChem CID167908214
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC NameN-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide
SMILESO=C(CCCn1c(=O)[nH][nH]c1=O)N(Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C16H19ClN4O3/c17-12-5-3-11(4-6-12)10-21(13-7-8-13)14(22)2-1-9-20-15(23)18-19-16(20)24/h3-6,13H,1-2,7-10H2,(H,18,23)(H,19,24)
InChIKeyBVQIELCMUVNTCL-UHFFFAOYSA-N
XLogP1.49
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide (CID 167908214) is N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide is O=C(CCCn1c(=O)[nH][nH]c1=O)N(Cc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide?
The InChIKey is BVQIELCMUVNTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c17-12-5-3-11(4-6-12)10-21(13-7-8-13)14(22)2-1-9-20-15(23)18-19-16(20)24/h3-6,13H,1-2,7-10H2,(H,18,23)(H,19,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide?
N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide has a molecular weight of 350.81 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-cyclopropyl-4-(3,5-dioxo-1,2,4-triazolidin-4-yl)butanamide is sourced from PubChem (CID 167908214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).