(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone

C15H18N4OS — CID 90629466

IUPAC(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCn1cc(C(=O)N2CCSC(c3ccccc3)CC2)nn1
InChIInChI=1S/C15H18N4OS/c1-18-11-13(16-17-18)15(20)19-8-7-14(21-10-9-19)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyDVLQYEXMEBHNFL-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.14
Rot. Bonds2

About (1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone

(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 90629466) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID90629466
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESCn1cc(C(=O)N2CCSC(c3ccccc3)CC2)nn1
InChIInChI=1S/C15H18N4OS/c1-18-11-13(16-17-18)15(20)19-8-7-14(21-10-9-19)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
InChIKeyDVLQYEXMEBHNFL-UHFFFAOYSA-N
XLogP2.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone (CID 90629466) is (1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone is Cn1cc(C(=O)N2CCSC(c3ccccc3)CC2)nn1.
What is the InChIKey of (1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is DVLQYEXMEBHNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-18-11-13(16-17-18)15(20)19-8-7-14(21-10-9-19)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3.
What are the key properties of (1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone?
(1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 302.40 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyltriazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 90629466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).