3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide

C18H16BrClN6O2 — CID 55774971

IUPAC3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide
SMILESO=C(CCNC(=O)Nc1ccc(Br)cc1)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C18H16BrClN6O2/c19-12-4-6-13(7-5-12)24-18(28)22-9-8-16(27)25-15-3-1-2-14(20)17(15)26-11-21-10-23-26/h1-7,10-11H,8-9H2,(H,25,27)(H2,22,24,28)
InChIKeyGCDSYBQUSOZPEB-UHFFFAOYSA-N
MW463.72 g/mol
LogP3.83
Rot. Bonds6

About 3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide

3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide (PubChem CID 55774971) has the molecular formula C18H16BrClN6O2 and a molecular weight of 463.72 g/mol. Its IUPAC name is 3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide
PubChem CID55774971
Molecular FormulaC18H16BrClN6O2
Molecular Weight463.72 g/mol
Exact Mass462.02
IUPAC Name3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide
SMILESO=C(CCNC(=O)Nc1ccc(Br)cc1)Nc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C18H16BrClN6O2/c19-12-4-6-13(7-5-12)24-18(28)22-9-8-16(27)25-15-3-1-2-14(20)17(15)26-11-21-10-23-26/h1-7,10-11H,8-9H2,(H,25,27)(H2,22,24,28)
InChIKeyGCDSYBQUSOZPEB-UHFFFAOYSA-N
XLogP3.83
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.72
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide?
The IUPAC name of 3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide (CID 55774971) is 3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide?
The canonical SMILES for 3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide is O=C(CCNC(=O)Nc1ccc(Br)cc1)Nc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of 3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide?
The InChIKey is GCDSYBQUSOZPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN6O2/c19-12-4-6-13(7-5-12)24-18(28)22-9-8-16(27)25-15-3-1-2-14(20)17(15)26-11-21-10-23-26/h1-7,10-11H,8-9H2,(H,25,27)(H2,22,24,28).
What are the key properties of 3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide?
3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide has a molecular weight of 463.72 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)carbamoylamino]-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 55774971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).