(4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C18H20N4S — CID 97229581

IUPAC(4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESc1ncn(Cc2ccc(CN[C@H]3CCCc4sccc43)cc2)n1
InChIInChI=1S/C18H20N4S/c1-2-17(16-8-9-23-18(16)3-1)20-10-14-4-6-15(7-5-14)11-22-13-19-12-21-22/h4-9,12-13,17,20H,1-3,10-11H2/t17-/m0/s1
InChIKeyDQCIZZWITCJFQV-KRWDZBQOSA-N
MW324.45 g/mol
LogP3.56
Rot. Bonds5

About (4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

(4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 97229581) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is (4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name(4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID97229581
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name(4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESc1ncn(Cc2ccc(CN[C@H]3CCCc4sccc43)cc2)n1
InChIInChI=1S/C18H20N4S/c1-2-17(16-8-9-23-18(16)3-1)20-10-14-4-6-15(7-5-14)11-22-13-19-12-21-22/h4-9,12-13,17,20H,1-3,10-11H2/t17-/m0/s1
InChIKeyDQCIZZWITCJFQV-KRWDZBQOSA-N
XLogP3.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of (4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 97229581) is (4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for (4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for (4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is c1ncn(Cc2ccc(CN[C@H]3CCCc4sccc43)cc2)n1.
What is the InChIKey of (4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is DQCIZZWITCJFQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N4S/c1-2-17(16-8-9-23-18(16)3-1)20-10-14-4-6-15(7-5-14)11-22-13-19-12-21-22/h4-9,12-13,17,20H,1-3,10-11H2/t17-/m0/s1.
What are the key properties of (4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
(4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 324.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 97229581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).