5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide

C14H11IN4OS — CID 78949881

IUPAC5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide
SMILESCn1cnnc1-c1ccc(NC(=O)c2csc(I)c2)cc1
InChIInChI=1S/C14H11IN4OS/c1-19-8-16-18-13(19)9-2-4-11(5-3-9)17-14(20)10-6-12(15)21-7-10/h2-8H,1H3,(H,17,20)
InChIKeySDTCUPBFXSGZMD-UHFFFAOYSA-N
MW410.24 g/mol
LogP3.40
Rot. Bonds3

About 5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide

5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide (PubChem CID 78949881) has the molecular formula C14H11IN4OS and a molecular weight of 410.24 g/mol. Its IUPAC name is 5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide
PubChem CID78949881
Molecular FormulaC14H11IN4OS
Molecular Weight410.24 g/mol
Exact Mass409.97
IUPAC Name5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide
SMILESCn1cnnc1-c1ccc(NC(=O)c2csc(I)c2)cc1
InChIInChI=1S/C14H11IN4OS/c1-19-8-16-18-13(19)9-2-4-11(5-3-9)17-14(20)10-6-12(15)21-7-10/h2-8H,1H3,(H,17,20)
InChIKeySDTCUPBFXSGZMD-UHFFFAOYSA-N
XLogP3.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 61273398
N-(4-carbamothioylphenyl)-5-iodothiophene-3-carboxamide
CID 79693852
N-(4-ethoxyphenyl)-5-iodothiophene-3-carboxamide
CID 78949254
5-iodo-N-[4-(trifluoromethoxy)phenyl]thiophene-3-carboxamide
CID 78949352
5-iodo-N-(4-pyrrolidin-1-ylphenyl)thiophene-3-carboxamide
CID 78948690
5-iodo-N-(5-methyl-3-pyridinyl)thiophene-3-carboxamide
CID 103738916
N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]-5-iodothiophene-3-carboxamide
CID 79691493
2-amino-N-[2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]acetamide
CID 60848681
(2R)-2-amino-3,3-dimethyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 103928696
5-iodo-N-(4-propoxyphenyl)thiophene-3-carboxamide
CID 79693136
3,5-dimethoxy-4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39263384
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 38314118

Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide (CID 78949881) is 5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide is Cn1cnnc1-c1ccc(NC(=O)c2csc(I)c2)cc1.
What is the InChIKey of 5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is SDTCUPBFXSGZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN4OS/c1-19-8-16-18-13(19)9-2-4-11(5-3-9)17-14(20)10-6-12(15)21-7-10/h2-8H,1H3,(H,17,20).
What are the key properties of 5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide?
5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 410.24 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 78949881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).