N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide

C21H17N5O3S — CID 31011314

IUPACN-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C21H17N5O3S/c27-19(15-5-3-14(4-6-15)12-30-21-22-13-23-26-21)24-16-7-9-17(10-8-16)25-20(28)18-2-1-11-29-18/h1-11,13H,12H2,(H,24,27)(H,25,28)(H,22,23,26)
InChIKeyTUUHHLQSSVURPE-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.19
Rot. Bonds7

About N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide

N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide (PubChem CID 31011314) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
PubChem CID31011314
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC NameN-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C21H17N5O3S/c27-19(15-5-3-14(4-6-15)12-30-21-22-13-23-26-21)24-16-7-9-17(10-8-16)25-20(28)18-2-1-11-29-18/h1-11,13H,12H2,(H,24,27)(H,25,28)(H,22,23,26)
InChIKeyTUUHHLQSSVURPE-UHFFFAOYSA-N
XLogP4.19
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[3-(phenylcarbamoylamino)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55515308
N-[6-(dimethylamino)-3-pyridinyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 30217808
N-(2,3-dihydro-1H-inden-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 8001804
N-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
CID 112767336
N-(1H-indazol-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 71943302
N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55505444
butyl 4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzoate
CID 55342261
N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56577246
3-chloro-4-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]benzamide
CID 17220582
4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38209872
N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-quinolin-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9360079

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide (CID 31011314) is N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide is O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is TUUHHLQSSVURPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c27-19(15-5-3-14(4-6-15)12-30-21-22-13-23-26-21)24-16-7-9-17(10-8-16)25-20(28)18-2-1-11-29-18/h1-11,13H,12H2,(H,24,27)(H,25,28)(H,22,23,26).
What are the key properties of N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide?
N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 31011314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).