N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide

C16H14ClN5O3 — CID 8012336

IUPACN-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide
SMILESO=C(CCNC(=O)c1ccco1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C16H14ClN5O3/c17-11-3-4-13(22-10-18-9-20-22)12(8-11)21-15(23)5-6-19-16(24)14-2-1-7-25-14/h1-4,7-10H,5-6H2,(H,19,24)(H,21,23)
InChIKeyGXDFCOJNDOAGNH-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.27
Rot. Bonds6

About N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide

N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide (PubChem CID 8012336) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide
PubChem CID8012336
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC NameN-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide
SMILESO=C(CCNC(=O)c1ccco1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C16H14ClN5O3/c17-11-3-4-13(22-10-18-9-20-22)12(8-11)21-15(23)5-6-19-16(24)14-2-1-7-25-14/h1-4,7-10H,5-6H2,(H,19,24)(H,21,23)
InChIKeyGXDFCOJNDOAGNH-UHFFFAOYSA-N
XLogP2.27
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide (CID 8012336) is N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide is O=C(CCNC(=O)c1ccco1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide?
The InChIKey is GXDFCOJNDOAGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c17-11-3-4-13(22-10-18-9-20-22)12(8-11)21-15(23)5-6-19-16(24)14-2-1-7-25-14/h1-4,7-10H,5-6H2,(H,19,24)(H,21,23).
What are the key properties of N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide?
N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide has a molecular weight of 359.77 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-3-oxopropyl]furan-2-carboxamide is sourced from PubChem (CID 8012336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).