N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H17Cl2N5O2S — CID 43014713

IUPACN-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H17Cl2N5O2S/c1-14(22(31)27-18-9-6-16(12-26)20(25)11-18)33-23-29-28-21(15-4-7-17(24)8-5-15)30(23)13-19-3-2-10-32-19/h2-11,14H,13H2,1H3,(H,27,31)
InChIKeyQDVLCNVCAWMFQQ-UHFFFAOYSA-N
MW498.40 g/mol
LogP5.88
Rot. Bonds7

About N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43014713) has the molecular formula C23H17Cl2N5O2S and a molecular weight of 498.40 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43014713
Molecular FormulaC23H17Cl2N5O2S
Molecular Weight498.40 g/mol
Exact Mass497.05
IUPAC NameN-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H17Cl2N5O2S/c1-14(22(31)27-18-9-6-16(12-26)20(25)11-18)33-23-29-28-21(15-4-7-17(24)8-5-15)30(23)13-19-3-2-10-32-19/h2-11,14H,13H2,1H3,(H,27,31)
InChIKeyQDVLCNVCAWMFQQ-UHFFFAOYSA-N
XLogP5.88
TPSA96.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 16541192
N-(1,3-benzothiazol-2-yl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 60564142
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 55421057
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112810848
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-quinolin-5-ylpropanamide
CID 46526447
(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)propanamide
CID 2575691
(2R)-N-(4-ethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41123881
(2S)-N-(1-adamantyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41381264
N-(3-chloro-4-cyanophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78655209
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 42972912
(2R)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 136906180
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46620010

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43014713) is N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is QDVLCNVCAWMFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N5O2S/c1-14(22(31)27-18-9-6-16(12-26)20(25)11-18)33-23-29-28-21(15-4-7-17(24)8-5-15)30(23)13-19-3-2-10-32-19/h2-11,14H,13H2,1H3,(H,27,31).
What are the key properties of N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 498.40 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43014713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).