1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine

C20H18ClN5S — CID 66749224

IUPAC1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine
SMILESCN(C)C(c1ccc(Cl)cc1)c1cc(-c2ccncc2)sc1-c1ncn[nH]1
InChIInChI=1S/C20H18ClN5S/c1-26(2)18(14-3-5-15(21)6-4-14)16-11-17(13-7-9-22-10-8-13)27-19(16)20-23-12-24-25-20/h3-12,18H,1-2H3,(H,23,24,25)
InChIKeyOJZHSGWHLGPNSP-UHFFFAOYSA-N
MW395.92 g/mol
LogP4.90
Rot. Bonds5

About 1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine

1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine (PubChem CID 66749224) has the molecular formula C20H18ClN5S and a molecular weight of 395.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine
PubChem CID66749224
Molecular FormulaC20H18ClN5S
Molecular Weight395.92 g/mol
Exact Mass395.10
IUPAC Name1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine
SMILESCN(C)C(c1ccc(Cl)cc1)c1cc(-c2ccncc2)sc1-c1ncn[nH]1
InChIInChI=1S/C20H18ClN5S/c1-26(2)18(14-3-5-15(21)6-4-14)16-11-17(13-7-9-22-10-8-13)27-19(16)20-23-12-24-25-20/h3-12,18H,1-2H3,(H,23,24,25)
InChIKeyOJZHSGWHLGPNSP-UHFFFAOYSA-N
XLogP4.90
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine?
The IUPAC name of 1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine (CID 66749224) is 1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine is CN(C)C(c1ccc(Cl)cc1)c1cc(-c2ccncc2)sc1-c1ncn[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine?
The InChIKey is OJZHSGWHLGPNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5S/c1-26(2)18(14-3-5-15(21)6-4-14)16-11-17(13-7-9-22-10-8-13)27-19(16)20-23-12-24-25-20/h3-12,18H,1-2H3,(H,23,24,25).
What are the key properties of 1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine?
1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine has a molecular weight of 395.92 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N,N-dimethyl-1-[5-pyridin-4-yl-2-(1H-1,2,4-triazol-5-yl)thiophen-3-yl]methanamine is sourced from PubChem (CID 66749224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).